4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride

C18H10ClN3O4 — CID 10044507

IUPAC4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(-c2ccccc2)nc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10ClN3O4/c19-17(24)14-10-20-18(12-4-2-1-3-5-12)21-15(14)16(23)11-6-8-13(9-7-11)22(25)26/h1-10H
InChIKeyNGWNSHHMPDZMAM-UHFFFAOYSA-N
MW367.75 g/mol
LogP3.66
Rot. Bonds5

About 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride

4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride (PubChem CID 10044507) has the molecular formula C18H10ClN3O4 and a molecular weight of 367.75 g/mol. Its IUPAC name is 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride.

Molecular Properties

Compound Name4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride
PubChem CID10044507
Molecular FormulaC18H10ClN3O4
Molecular Weight367.75 g/mol
Exact Mass367.04
IUPAC Name4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride
SMILESO=C(Cl)c1cnc(-c2ccccc2)nc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H10ClN3O4/c19-17(24)14-10-20-18(12-4-2-1-3-5-12)21-15(14)16(23)11-6-8-13(9-7-11)22(25)26/h1-10H
InChIKeyNGWNSHHMPDZMAM-UHFFFAOYSA-N
XLogP3.66
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10450464
5-acetyl-2-(3-nitrophenyl)pyrimidine-4-carboxylic acid
CID 82170334
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
5-nitro-2-phenylbenzoyl chloride
CID 21406523
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
sodium 3-(4-nitrobenzoyl)quinoxalin-1-id-2-one
CID 139225952
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
2-aminobenzoic acid;4-nitrobenzoyl chloride
CID 174961509

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride?
The IUPAC name of 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride (CID 10044507) is 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride.
What is the SMILES notation for 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride?
The canonical SMILES for 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride is O=C(Cl)c1cnc(-c2ccccc2)nc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride?
The InChIKey is NGWNSHHMPDZMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN3O4/c19-17(24)14-10-20-18(12-4-2-1-3-5-12)21-15(14)16(23)11-6-8-13(9-7-11)22(25)26/h1-10H.
What are the key properties of 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride?
4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride has a molecular weight of 367.75 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrobenzoyl)-2-phenylpyrimidine-5-carbonyl chloride is sourced from PubChem (CID 10044507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).