[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate

C16H13ClN2O5 — CID 17359120

IUPAC[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)18-14-9-11(19(22)23)5-8-13(14)17/h3-9H,2H2,1H3,(H,18,21)
InChIKeyKMSXGNJVCSGCSO-UHFFFAOYSA-N
MW348.74 g/mol
LogP3.82
Rot. Bonds5

About [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate

[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate (PubChem CID 17359120) has the molecular formula C16H13ClN2O5 and a molecular weight of 348.74 g/mol. Its IUPAC name is [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
PubChem CID17359120
Molecular FormulaC16H13ClN2O5
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C16H13ClN2O5/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)18-14-9-11(19(22)23)5-8-13(14)17/h3-9H,2H2,1H3,(H,18,21)
InChIKeyKMSXGNJVCSGCSO-UHFFFAOYSA-N
XLogP3.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 53.82
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
N-(2-chloro-5-nitrophenyl)-3,4-dimethylbenzamide
CID 867680
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427
3-amino-4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 43708411
N-(5-acetamido-2-chlorophenyl)-4-nitrobenzamide
CID 47064408
N-(2,5-dichlorophenyl)-4-[(4-nitrophenoxy)methyl]benzamide
CID 1229718
N-(5-bromo-2-chlorophenyl)-4-nitrobenzamide
CID 62908932
4-ethoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 3342317
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate?
The IUPAC name of [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate (CID 17359120) is [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate?
The InChIKey is KMSXGNJVCSGCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5/c1-2-15(20)24-12-6-3-10(4-7-12)16(21)18-14-9-11(19(22)23)5-8-13(14)17/h3-9H,2H2,1H3,(H,18,21).
What are the key properties of [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate?
[4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate has a molecular weight of 348.74 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-5-nitrophenyl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 17359120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).