3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide

C18H13BrN4O3 — CID 5452566

IUPAC3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C18H13BrN4O3/c19-14-4-1-3-13(11-14)18(24)21-20-12-17-5-2-10-22(17)15-6-8-16(9-7-15)23(25)26/h1-12H,(H,21,24)/b20-12-
InChIKeyDYYIEVGZZCDRFV-NDENLUEZSA-N
MW413.23 g/mol
LogP3.91
Rot. Bonds5

About 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide

3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide (PubChem CID 5452566) has the molecular formula C18H13BrN4O3 and a molecular weight of 413.23 g/mol. Its IUPAC name is 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
PubChem CID5452566
Molecular FormulaC18H13BrN4O3
Molecular Weight413.23 g/mol
Exact Mass412.02
IUPAC Name3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C18H13BrN4O3/c19-14-4-1-3-13(11-14)18(24)21-20-12-17-5-2-10-22(17)15-6-8-16(9-7-15)23(25)26/h1-12H,(H,21,24)/b20-12-
InChIKeyDYYIEVGZZCDRFV-NDENLUEZSA-N
XLogP3.91
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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

3-acetamido-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6111109
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-fluorobenzamide
CID 126016581
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3-(dimethylamino)benzamide
CID 126027034
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
4-acetamido-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 3894986
N-[1-(2-hydroxyphenyl)-3-[2-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 4052348
3-bromo-N-[(E)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 7183815
2-(2-nitrophenyl)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 4244555
3-bromo-N-[[2-(diethylamino)-5-nitrophenyl]methylideneamino]benzamide
CID 4052966
[3-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 71951586
3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 1420431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide (CID 5452566) is 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1cccn1-c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
The InChIKey is DYYIEVGZZCDRFV-NDENLUEZSA-N. The full InChI is InChI=1S/C18H13BrN4O3/c19-14-4-1-3-13(11-14)18(24)21-20-12-17-5-2-10-22(17)15-6-8-16(9-7-15)23(25)26/h1-12H,(H,21,24)/b20-12-.
What are the key properties of 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide?
3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide has a molecular weight of 413.23 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(Z)-[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 5452566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).