4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide

C11H7ClN4O3 — CID 3113449

IUPAC4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7ClN4O3/c12-8-3-2-7(6-9(8)16(18)19)10(17)15-11-13-4-1-5-14-11/h1-6H,(H,13,14,15,17)
InChIKeyPAEZCJWEBHYXPJ-UHFFFAOYSA-N
MW278.66 g/mol
LogP2.29
Rot. Bonds3

About 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide

4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide (PubChem CID 3113449) has the molecular formula C11H7ClN4O3 and a molecular weight of 278.66 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
PubChem CID3113449
Molecular FormulaC11H7ClN4O3
Molecular Weight278.66 g/mol
Exact Mass278.02
IUPAC Name4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide
SMILESO=C(Nc1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7ClN4O3/c12-8-3-2-7(6-9(8)16(18)19)10(17)15-11-13-4-1-5-14-11/h1-6H,(H,13,14,15,17)
InChIKeyPAEZCJWEBHYXPJ-UHFFFAOYSA-N
XLogP2.29
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
4-chloro-N-(2-chloro-4-methyl-3-pyridinyl)-3-nitrobenzamide
CID 65490473
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-amino-N-(3-chloro-2-pyridinyl)-3-nitrobenzamide
CID 103094802
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
4-chloro-3-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 43540234
3-chloro-N-(2-chloro-3-pyridinyl)-4-nitrobenzamide
CID 821596
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide?
The IUPAC name of 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide (CID 3113449) is 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide?
The canonical SMILES for 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide is O=C(Nc1ncccn1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide?
The InChIKey is PAEZCJWEBHYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O3/c12-8-3-2-7(6-9(8)16(18)19)10(17)15-11-13-4-1-5-14-11/h1-6H,(H,13,14,15,17).
What are the key properties of 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide?
4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide has a molecular weight of 278.66 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-pyrimidin-2-ylbenzamide is sourced from PubChem (CID 3113449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).