[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate

C23H13BrN4O7 — CID 3134697

IUPAC[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C23H13BrN4O7/c24-19-12-16(27(31)32)7-10-20(19)26-22(29)15(13-25)11-14-5-8-17(9-6-14)35-23(30)18-3-1-2-4-21(18)28(33)34/h1-12H,(H,26,29)
InChIKeyTXAFYMSVWPVMPG-UHFFFAOYSA-N
MW537.28 g/mol
LogP5.03
Rot. Bonds7

About [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate

[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate (PubChem CID 3134697) has the molecular formula C23H13BrN4O7 and a molecular weight of 537.28 g/mol. Its IUPAC name is [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
PubChem CID3134697
Molecular FormulaC23H13BrN4O7
Molecular Weight537.28 g/mol
Exact Mass536.00
IUPAC Name[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C23H13BrN4O7/c24-19-12-16(27(31)32)7-10-20(19)26-22(29)15(13-25)11-14-5-8-17(9-6-14)35-23(30)18-3-1-2-4-21(18)28(33)34/h1-12H,(H,26,29)
InChIKeyTXAFYMSVWPVMPG-UHFFFAOYSA-N
XLogP5.03
TPSA165.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.28
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 19211592
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4279559
[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 5293264
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 3909741
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The IUPAC name of [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate (CID 3134697) is [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate.
What is the SMILES notation for [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The canonical SMILES for [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is N#CC(=Cc1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
The InChIKey is TXAFYMSVWPVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O7/c24-19-12-16(27(31)32)7-10-20(19)26-22(29)15(13-25)11-14-5-8-17(9-6-14)35-23(30)18-3-1-2-4-21(18)28(33)34/h1-12H,(H,26,29).
What are the key properties of [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate?
[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate has a molecular weight of 537.28 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate is sourced from PubChem (CID 3134697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).