N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide

C9H7N5O3 — CID 136867123

IUPACN-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
SMILESN#C/N=C(\N)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N5O3/c10-5-12-9(11)13-8(15)6-1-3-7(4-2-6)14(16)17/h1-4H,(H3,11,12,13,15)
InChIKeyXRBZOEWROZWXNM-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.12
Rot. Bonds2

About N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide

N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide (PubChem CID 136867123) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
PubChem CID136867123
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC NameN-(N'-cyanocarbamimidoyl)-4-nitrobenzamide
SMILESN#C/N=C(\N)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H7N5O3/c10-5-12-9(11)13-8(15)6-1-3-7(4-2-6)14(16)17/h1-4H,(H3,11,12,13,15)
InChIKeyXRBZOEWROZWXNM-UHFFFAOYSA-N
XLogP0.12
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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

N-(diaminomethylideneamino)-4-nitrobenzamide
CID 10632849
N-[[amino(nitramido)methylidene]amino]-4-nitrobenzamide
CID 74219905
4-nitrobenzohydrazide;hydrochloride
CID 172718286
4-amino-N-methylbenzamide;N-methyl-4-nitrobenzamide
CID 91087652
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993
4-nitro-N-trimethylsilylbenzamide
CID 12726300
N-formyl-4-nitrobenzamide
CID 12550339
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
4-nitro-N-(pentan-3-ylideneamino)benzamide
CID 4230759
N-(2-methoxyacetyl)-4-nitrobenzamide
CID 134085737

Frequently Asked Questions

What is the IUPAC name of N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide?
The IUPAC name of N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide (CID 136867123) is N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide.
What is the SMILES notation for N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide?
The canonical SMILES for N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide is N#C/N=C(\N)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide?
The InChIKey is XRBZOEWROZWXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c10-5-12-9(11)13-8(15)6-1-3-7(4-2-6)14(16)17/h1-4H,(H3,11,12,13,15).
What are the key properties of N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide?
N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide has a molecular weight of 233.19 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-cyanocarbamimidoyl)-4-nitrobenzamide is sourced from PubChem (CID 136867123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).