4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide

C14H11BrN4O3 — CID 8982753

IUPAC4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C\C=C\c1ccccc1[N+](=O)[O-])c1cc(Br)c[nH]1
InChIInChI=1S/C14H11BrN4O3/c15-11-8-12(16-9-11)14(20)18-17-7-3-5-10-4-1-2-6-13(10)19(21)22/h1-9,16H,(H,18,20)/b5-3+,17-7-
InChIKeyBZCQFMUEWXMBHO-CZMAMTTRSA-N
MW363.17 g/mol
LogP3.11
Rot. Bonds5

About 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide (PubChem CID 8982753) has the molecular formula C14H11BrN4O3 and a molecular weight of 363.17 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
PubChem CID8982753
Molecular FormulaC14H11BrN4O3
Molecular Weight363.17 g/mol
Exact Mass362.00
IUPAC Name4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C\C=C\c1ccccc1[N+](=O)[O-])c1cc(Br)c[nH]1
InChIInChI=1S/C14H11BrN4O3/c15-11-8-12(16-9-11)14(20)18-17-7-3-5-10-4-1-2-6-13(10)19(21)22/h1-9,16H,(H,18,20)/b5-3+,17-7-
InChIKeyBZCQFMUEWXMBHO-CZMAMTTRSA-N
XLogP3.11
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyrazine-2-carboxamide
CID 6506022
4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 6113236
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982965
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
4-cyano-2-fluoro-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 7341169
2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
CID 75362340
3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9462953
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6901733
1-cyclohexyl-3-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]urea
CID 6904289
N-[3-(2-nitrophenyl)prop-2-enylideneamino]-2-thiophen-2-ylacetamide
CID 3794109
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide (CID 8982753) is 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide is O=C(N/N=C\C=C\c1ccccc1[N+](=O)[O-])c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide?
The InChIKey is BZCQFMUEWXMBHO-CZMAMTTRSA-N. The full InChI is InChI=1S/C14H11BrN4O3/c15-11-8-12(16-9-11)14(20)18-17-7-3-5-10-4-1-2-6-13(10)19(21)22/h1-9,16H,(H,18,20)/b5-3+,17-7-.
What are the key properties of 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide has a molecular weight of 363.17 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8982753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).