1-cyano-N-(4-nitrophenyl)formamide

C8H5N3O3 — CID 10607728

IUPAC1-cyano-N-(4-nitrophenyl)formamide
SMILESN#CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5N3O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,(H,10,12)
InChIKeyBNDGRDMQXSQXCQ-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.06
Rot. Bonds2

About 1-cyano-N-(4-nitrophenyl)formamide

1-cyano-N-(4-nitrophenyl)formamide (PubChem CID 10607728) has the molecular formula C8H5N3O3 and a molecular weight of 191.15 g/mol. Its IUPAC name is 1-cyano-N-(4-nitrophenyl)formamide.

Molecular Properties

Compound Name1-cyano-N-(4-nitrophenyl)formamide
PubChem CID10607728
Molecular FormulaC8H5N3O3
Molecular Weight191.15 g/mol
Exact Mass191.03
IUPAC Name1-cyano-N-(4-nitrophenyl)formamide
SMILESN#CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5N3O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,(H,10,12)
InChIKeyBNDGRDMQXSQXCQ-UHFFFAOYSA-N
XLogP1.06
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', '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

1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
(2E)-2-cyano-2-hydroxyimino-N-(4-nitrophenyl)acetamide
CID 51031216
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
CID 176517020
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(4-nitrophenyl)formamide?
The IUPAC name of 1-cyano-N-(4-nitrophenyl)formamide (CID 10607728) is 1-cyano-N-(4-nitrophenyl)formamide.
What is the SMILES notation for 1-cyano-N-(4-nitrophenyl)formamide?
The canonical SMILES for 1-cyano-N-(4-nitrophenyl)formamide is N#CC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-cyano-N-(4-nitrophenyl)formamide?
The InChIKey is BNDGRDMQXSQXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,(H,10,12).
What are the key properties of 1-cyano-N-(4-nitrophenyl)formamide?
1-cyano-N-(4-nitrophenyl)formamide has a molecular weight of 191.15 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(4-nitrophenyl)formamide is sourced from PubChem (CID 10607728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).