2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C17H14BrClN4O4 — CID 4544102

IUPAC2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrClN4O4/c1-10(21-17(25)12-4-2-3-5-13(12)18)16(24)22-20-9-11-6-7-14(19)15(8-11)23(26)27/h2-10H,1H3,(H,21,25)(H,22,24)
InChIKeyGZRYRILGCCRDSP-UHFFFAOYSA-N
MW453.68 g/mol
LogP3.28
Rot. Bonds6

About 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 4544102) has the molecular formula C17H14BrClN4O4 and a molecular weight of 453.68 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID4544102
Molecular FormulaC17H14BrClN4O4
Molecular Weight453.68 g/mol
Exact Mass451.99
IUPAC Name2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14BrClN4O4/c1-10(21-17(25)12-4-2-3-5-13(12)18)16(24)22-20-9-11-6-7-14(19)15(8-11)23(26)27/h2-10H,1H3,(H,21,25)(H,22,24)
InChIKeyGZRYRILGCCRDSP-UHFFFAOYSA-N
XLogP3.28
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.68
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-bromo-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3903943
2-bromo-N-[1-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3998586
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-iodobenzamide
CID 1123704
2-bromo-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9016525
2-bromo-N-[1-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3473498
2-bromo-N-[1-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 4241843
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
2-chloro-N-[1-[2-[[4-(dimethylamino)-3-nitrophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3915558
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939956
2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 2789100
(2R)-2-(2-bromo-4-methylphenoxy)-N-[(4-chloro-3-nitrophenyl)methylideneamino]propanamide
CID 1183451
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-propoxybenzamide
CID 4931391

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 4544102) is 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is GZRYRILGCCRDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O4/c1-10(21-17(25)12-4-2-3-5-13(12)18)16(24)22-20-9-11-6-7-14(19)15(8-11)23(26)27/h2-10H,1H3,(H,21,25)(H,22,24).
What are the key properties of 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 453.68 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 4544102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).