11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

C13H10ClN5O2 — CID 137348209

IUPAC11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESC=Nc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C
InChIInChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)
InChIKeyIRLASAQBVTZKMT-UHFFFAOYSA-N
MW303.71 g/mol
LogP1.49
Rot. Bonds2

About 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide

11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (PubChem CID 137348209) has the molecular formula C13H10ClN5O2 and a molecular weight of 303.71 g/mol. Its IUPAC name is 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.

Molecular Properties

Compound Name11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
PubChem CID137348209
Molecular FormulaC13H10ClN5O2
Molecular Weight303.71 g/mol
Exact Mass303.05
IUPAC Name11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
SMILESC=Nc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C
InChIInChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20)
InChIKeyIRLASAQBVTZKMT-UHFFFAOYSA-N
XLogP1.49
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide with MolForge

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Related Compounds

Ammosamide B
CID 25113669
11-Amino-10-chloro-2-methyl-9-(methylamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 54765330
Ammosamide A
CID 25172829
9,11-Diamino-10-chloro-3-hexylimino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 137648434
9,11-Dichloro-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 56946085
9,11-Diamino-10-chloro-2-methyl-3-propan-2-ylimino-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 137639872
9,11-dichloro-N,N,2-trimethyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 56946187
9,11-Diamino-10-chloro-3-(4-chlorophenyl)imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 132849232
Ammosester B
CID 45378702
Ammosamaic acid cogener
CID 169492244
3-chloro-N-[6,10-dichloro-11-[(3-chlorobenzoyl)amino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl]benzamide
CID 155813573
9,11-Diamino-10-chloro-3-imino-2-methyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide
CID 102203721

Frequently Asked Questions

What is the IUPAC name of 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The IUPAC name of 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide (CID 137348209) is 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide.
What is the SMILES notation for 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The canonical SMILES for 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is C=Nc1c(Cl)c(N)c2c3c(cc(C(N)=O)nc13)C(=O)N2C.
What is the InChIKey of 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
The InChIKey is IRLASAQBVTZKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2/c1-17-10-7(14)8(15)11-6-4(13(21)19(11)2)3-5(12(16)20)18-9(6)10/h3H,1,15H2,2H3,(H2,16,20).
What are the key properties of 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide?
11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide has a molecular weight of 303.71 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-10-chloro-2-methyl-9-(methylideneamino)-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-6-carboxamide is sourced from PubChem (CID 137348209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).