3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide

C17H20N4O3 — CID 129434613

IUPAC3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide
SMILESCC1(C)[C@H]2CC=C(C=NNC(=O)c3cc(N)cc([N+](=O)[O-])c3)[C@H]1C2
InChIInChI=1S/C17H20N4O3/c1-17(2)12-4-3-10(15(17)7-12)9-19-20-16(22)11-5-13(18)8-14(6-11)21(23)24/h3,5-6,8-9,12,15H,4,7,18H2,1-2H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyKEYBWBUMGOQNDB-SWLSCSKDSA-N
MW328.37 g/mol
LogP2.88
Rot. Bonds4

About 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide

3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide (PubChem CID 129434613) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide
PubChem CID129434613
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide
SMILESCC1(C)[C@H]2CC=C(C=NNC(=O)c3cc(N)cc([N+](=O)[O-])c3)[C@H]1C2
InChIInChI=1S/C17H20N4O3/c1-17(2)12-4-3-10(15(17)7-12)9-19-20-16(22)11-5-13(18)8-14(6-11)21(23)24/h3,5-6,8-9,12,15H,4,7,18H2,1-2H3,(H,20,22)/t12-,15+/m0/s1
InChIKeyKEYBWBUMGOQNDB-SWLSCSKDSA-N
XLogP2.88
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.88
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridine-4-carboxamide
CID 98390251
3-amino-N-[(E)-[3-[(Z)-[(3-amino-5-nitrobenzoyl)hydrazinylidene]methyl]phenyl]methylideneamino]-5-nitrobenzamide
CID 39844328
N-[(Z)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]cyclopropanecarboxamide
CID 11919594
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-3-nitroaniline
CID 129434299
ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]carbamate
CID 4671305
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 166435198
N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-2,4-dinitroaniline
CID 129449658
3-amino-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-nitrobenzamide
CID 135822183
3-amino-N-[(Z)-(4-anilinophenyl)methylideneamino]-5-nitrobenzamide
CID 9045102
N-[(E)-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-1-(4-nitrophenyl)methanesulfonamide
CID 75364517
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 4124626
3,5-dinitro-N-(pyridin-4-ylmethylideneamino)benzamide
CID 2185358

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide?
The IUPAC name of 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide (CID 129434613) is 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide?
The canonical SMILES for 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide is CC1(C)[C@H]2CC=C(C=NNC(=O)c3cc(N)cc([N+](=O)[O-])c3)[C@H]1C2.
What is the InChIKey of 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide?
The InChIKey is KEYBWBUMGOQNDB-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-17(2)12-4-3-10(15(17)7-12)9-19-20-16(22)11-5-13(18)8-14(6-11)21(23)24/h3,5-6,8-9,12,15H,4,7,18H2,1-2H3,(H,20,22)/t12-,15+/m0/s1.
What are the key properties of 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide?
3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide has a molecular weight of 328.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]-5-nitrobenzamide is sourced from PubChem (CID 129434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).