4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

C13H11BrN4O3 — CID 8982965

IUPAC4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN4O3/c1-8(10-4-2-3-5-12(10)18(20)21)16-17-13(19)11-6-9(14)7-15-11/h2-7,15H,1H3,(H,17,19)/b16-8-
InChIKeyLWVJKZYVYQFFTM-PXNMLYILSA-N
MW351.16 g/mol
LogP2.84
Rot. Bonds4

About 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 8982965) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID8982965
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN4O3/c1-8(10-4-2-3-5-12(10)18(20)21)16-17-13(19)11-6-9(14)7-15-11/h2-7,15H,1H3,(H,17,19)/b16-8-
InChIKeyLWVJKZYVYQFFTM-PXNMLYILSA-N
XLogP2.84
TPSA100.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.84
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

4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 8982753
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
4-bromo-N-(2-methyl-3-nitrophenyl)-1H-pyrrole-2-carboxamide
CID 18097680
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
4-amino-3,5,6-trichloro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]pyridine-2-carboxamide
CID 9214514
4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982702
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 75535292
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983369
4-bromo-N'-(5-methylsulfanyl-2-nitrobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 35874399
4-ethoxy-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]benzamide
CID 9214784

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (CID 8982965) is 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is C/C(=N/NC(=O)c1cc(Br)c[nH]1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is LWVJKZYVYQFFTM-PXNMLYILSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c1-8(10-4-2-3-5-12(10)18(20)21)16-17-13(19)11-6-9(14)7-15-11/h2-7,15H,1H3,(H,17,19)/b16-8-.
What are the key properties of 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 351.16 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8982965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).