1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid

C16H19ClN2O5 — CID 120539039

IUPAC1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H19ClN2O5/c17-13-10-12(19(23)24)6-5-11(13)9-14(20)18-16(15(21)22)7-3-1-2-4-8-16/h5-6,10H,1-4,7-9H2,(H,18,20)(H,21,22)
InChIKeyONAXCBRCGOBRTH-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.08
Rot. Bonds5

About 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120539039) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120539039
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Name1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C16H19ClN2O5/c17-13-10-12(19(23)24)6-5-11(13)9-14(20)18-16(15(21)22)7-3-1-2-4-8-16/h5-6,10H,1-4,7-9H2,(H,18,20)(H,21,22)
InChIKeyONAXCBRCGOBRTH-UHFFFAOYSA-N
XLogP3.08
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.08
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'}

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Related Compounds

1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530534
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
1-[(2-chloro-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43427424
1-[[2-(3-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 115910172
4-[[[2-(2-chloro-4-nitrophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542903
3-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]thiolane-3-carboxylic acid
CID 120531418
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 22503951
1-[[2-(2-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81158336
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
1-[(3-nitrophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 43341699
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 120539039) is 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(Cc1ccc([N+](=O)[O-])cc1Cl)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is ONAXCBRCGOBRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c17-13-10-12(19(23)24)6-5-11(13)9-14(20)18-16(15(21)22)7-3-1-2-4-8-16/h5-6,10H,1-4,7-9H2,(H,18,20)(H,21,22).
What are the key properties of 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120539039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).