(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide

C14H9N5O4 — CID 12706509

IUPAC(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N5O4/c15-9-14(10-1-5-12(6-2-10)18(20)21)17-16-11-3-7-13(8-4-11)19(22)23/h1-8,16H/b17-14+
InChIKeyDUJBJOCTCMRRNC-SAPNQHFASA-N
MW311.26 g/mol
LogP2.84
Rot. Bonds5

About (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide

(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide (PubChem CID 12706509) has the molecular formula C14H9N5O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
PubChem CID12706509
Molecular FormulaC14H9N5O4
Molecular Weight311.26 g/mol
Exact Mass311.07
IUPAC Name(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide
SMILESN#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N5O4/c15-9-14(10-1-5-12(6-2-10)18(20)21)17-16-11-3-7-13(8-4-11)19(22)23/h1-8,16H/b17-14+
InChIKeyDUJBJOCTCMRRNC-SAPNQHFASA-N
XLogP2.84
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
4-nitro-N-[(Z)-[nitro(phenyl)methylidene]amino]aniline
CID 12706501
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
2,2-dimethyl-N-(4-nitrophenyl)propanehydrazonoyl bromide
CID 71359909
N-[(Z)-4-methylpent-3-en-2-ylideneamino]-4-nitroaniline
CID 6373786
4-[(E)-C-ethyl-N-(4-nitroanilino)carbonimidoyl]-2-methylphenol
CID 135683117
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728

Frequently Asked Questions

What is the IUPAC name of (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide?
The IUPAC name of (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide (CID 12706509) is (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide.
What is the SMILES notation for (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide?
The canonical SMILES for (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide is N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide?
The InChIKey is DUJBJOCTCMRRNC-SAPNQHFASA-N. The full InChI is InChI=1S/C14H9N5O4/c15-9-14(10-1-5-12(6-2-10)18(20)21)17-16-11-3-7-13(8-4-11)19(22)23/h1-8,16H/b17-14+.
What are the key properties of (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide?
(1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide has a molecular weight of 311.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-nitro-N-(4-nitroanilino)benzenecarboximidoyl cyanide is sourced from PubChem (CID 12706509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).