(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate

C10H5N3O4 — CID 135618055

IUPAC(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate
SMILESN#CC(=C=N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H5N3O4/c11-5-7(6-12)10(14)17-9-3-1-8(2-4-9)13(15)16/h1-4,11H
InChIKeyGMEGHFPXJPUSMA-UHFFFAOYSA-N
MW231.17 g/mol
LogP1.20
Rot. Bonds3

About (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate

(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate (PubChem CID 135618055) has the molecular formula C10H5N3O4 and a molecular weight of 231.17 g/mol. Its IUPAC name is (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate
PubChem CID135618055
Molecular FormulaC10H5N3O4
Molecular Weight231.17 g/mol
Exact Mass231.03
IUPAC Name(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate
SMILESN#CC(=C=N)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H5N3O4/c11-5-7(6-12)10(14)17-9-3-1-8(2-4-9)13(15)16/h1-4,11H
InChIKeyGMEGHFPXJPUSMA-UHFFFAOYSA-N
XLogP1.20
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
CID 66823130
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
sodium (4-nitrophenyl) carbonate
CID 172808838
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
[4-(2,2-dicyanoethenyl)phenyl] (4-nitrophenyl) carbonate
CID 19690319
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451
sodium;hydrogen carbonate;(4-nitrophenyl) hydrogen carbonate
CID 67826864
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
CID 174317395
CID 174317395
dimethyl (E)-2-(4-nitrophenoxy)but-2-enedioate
CID 15225348

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate?
The IUPAC name of (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate (CID 135618055) is (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate?
The canonical SMILES for (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate is N#CC(=C=N)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate?
The InChIKey is GMEGHFPXJPUSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O4/c11-5-7(6-12)10(14)17-9-3-1-8(2-4-9)13(15)16/h1-4,11H.
What are the key properties of (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate?
(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate has a molecular weight of 231.17 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate is sourced from PubChem (CID 135618055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).