N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide

C16H16N6O3 — CID 90897121

IUPACN-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
SMILESCC(=NN=C(N)N)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N6O3/c1-10(20-21-16(17)18)12-3-2-4-13(9-12)19-15(23)11-5-7-14(8-6-11)22(24)25/h2-9H,1H3,(H,19,23)(H4,17,18,21)
InChIKeyUCPCAUQMDQJGMX-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.84
Rot. Bonds5

About N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide

N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide (PubChem CID 90897121) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
PubChem CID90897121
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
SMILESCC(=NN=C(N)N)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H16N6O3/c1-10(20-21-16(17)18)12-3-2-4-13(9-12)19-15(23)11-5-7-14(8-6-11)22(24)25/h2-9H,1H3,(H,19,23)(H4,17,18,21)
InChIKeyUCPCAUQMDQJGMX-UHFFFAOYSA-N
XLogP1.84
TPSA149.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]benzamide
CID 11165294
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 24705666
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
1,3-bis[3-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea;hydrochloride
CID 54610529
4-nitro-N-[3-[3-[3-[(4-nitrobenzoyl)amino]phenyl]-3-oxoprop-1-enyl]phenyl]benzamide
CID 3092314
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
3-[(3-chlorobenzoyl)amino]-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 86809585
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
N-[3-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 46761786

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide (CID 90897121) is N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide is CC(=NN=C(N)N)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide?
The InChIKey is UCPCAUQMDQJGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-10(20-21-16(17)18)12-3-2-4-13(9-12)19-15(23)11-5-7-14(8-6-11)22(24)25/h2-9H,1H3,(H,19,23)(H4,17,18,21).
What are the key properties of N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide?
N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide has a molecular weight of 340.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 90897121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).