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

C18H14ClN3O4 — CID 90551591

IUPACN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c1-12(23)21-14-6-4-13(5-7-14)3-2-10-20-18(24)16-11-15(22(25)26)8-9-17(16)19/h4-9,11H,10H2,1H3,(H,20,24)(H,21,23)
InChIKeyWVHIOMKXDOBHAE-UHFFFAOYSA-N
MW371.78 g/mol
LogP2.99
Rot. Bonds4

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

N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide (PubChem CID 90551591) has the molecular formula C18H14ClN3O4 and a molecular weight of 371.78 g/mol. Its IUPAC name is N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
PubChem CID90551591
Molecular FormulaC18H14ClN3O4
Molecular Weight371.78 g/mol
Exact Mass371.07
IUPAC NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C18H14ClN3O4/c1-12(23)21-14-6-4-13(5-7-14)3-2-10-20-18(24)16-11-15(22(25)26)8-9-17(16)19/h4-9,11H,10H2,1H3,(H,20,24)(H,21,23)
InChIKeyWVHIOMKXDOBHAE-UHFFFAOYSA-N
XLogP2.99
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.78
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

2-chloro-N-[3-(4-methoxyphenyl)prop-2-ynyl]-5-nitrobenzamide
CID 90548962
2-chloro-4-nitro-N-[2-(3-phenylprop-2-ynylcarbamoyl)phenyl]benzamide
CID 24675881
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
2-chloro-5-nitro-N-(4-pentoxyphenyl)benzamide
CID 19171139
N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90576492
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide (CID 90551591) is N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide is CC(=O)Nc1ccc(C#CCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide?
The InChIKey is WVHIOMKXDOBHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O4/c1-12(23)21-14-6-4-13(5-7-14)3-2-10-20-18(24)16-11-15(22(25)26)8-9-17(16)19/h4-9,11H,10H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide?
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide has a molecular weight of 371.78 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 90551591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).