3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide

C9H6N4O5 — CID 176517020

IUPAC3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
SMILESN=C=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C9H6N4O5/c10-5-8(13(17)18)9(14)11-6-1-3-7(4-2-6)12(15)16/h1-4,10H,(H,11,14)
InChIKeyWFOCBEVIVGYFKU-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.94
Rot. Bonds4

About 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide

3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide (PubChem CID 176517020) has the molecular formula C9H6N4O5 and a molecular weight of 250.17 g/mol. Its IUPAC name is 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
PubChem CID176517020
Molecular FormulaC9H6N4O5
Molecular Weight250.17 g/mol
Exact Mass250.03
IUPAC Name3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
SMILESN=C=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]
InChIInChI=1S/C9H6N4O5/c10-5-8(13(17)18)9(14)11-6-1-3-7(4-2-6)12(15)16/h1-4,10H,(H,11,14)
InChIKeyWFOCBEVIVGYFKU-UHFFFAOYSA-N
XLogP0.94
TPSA139.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
1-cyano-N-(4-nitrophenyl)formamide
CID 10607728
(2E)-2-cyano-2-hydroxyimino-N-(4-nitrophenyl)acetamide
CID 51031216
3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 176526439
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853049
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
2-anilino-N-(4-nitrophenyl)-2-oxoethanehydrazonoyl bromide
CID 2771528
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
N'-(2-chlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500250

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide (CID 176517020) is 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide is N=C=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)[N+](=O)[O-].
What is the InChIKey of 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WFOCBEVIVGYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O5/c10-5-8(13(17)18)9(14)11-6-1-3-7(4-2-6)12(15)16/h1-4,10H,(H,11,14).
What are the key properties of 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide?
3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide has a molecular weight of 250.17 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 176517020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).