2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide

C17H13ClN2O4 — CID 90548962

IUPAC2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
SMILESCOc1ccc(C#CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H13ClN2O4/c1-24-14-7-4-12(5-8-14)3-2-10-19-17(21)15-11-13(20(22)23)6-9-16(15)18/h4-9,11H,10H2,1H3,(H,19,21)
InChIKeyWYDXPNMEFMRERE-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.04
Rot. Bonds4

About 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide

2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide (PubChem CID 90548962) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
PubChem CID90548962
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
SMILESCOc1ccc(C#CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H13ClN2O4/c1-24-14-7-4-12(5-8-14)3-2-10-19-17(21)15-11-13(20(22)23)6-9-16(15)18/h4-9,11H,10H2,1H3,(H,19,21)
InChIKeyWYDXPNMEFMRERE-UHFFFAOYSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90551591
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90576492
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N'-(3,5-dimethoxybenzoyl)-5-nitrobenzohydrazide
CID 4878023
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]-5-nitrobenzamide
CID 7136772
2-chloro-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-5-nitrobenzamide
CID 16918405
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide (CID 90548962) is 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide is COc1ccc(C#CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide?
The InChIKey is WYDXPNMEFMRERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-24-14-7-4-12(5-8-14)3-2-10-19-17(21)15-11-13(20(22)23)6-9-16(15)18/h4-9,11H,10H2,1H3,(H,19,21).
What are the key properties of 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide?
2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide has a molecular weight of 344.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide is sourced from PubChem (CID 90548962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).