1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid

C15H18ClNO4 — CID 79555522

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H18ClNO4/c16-12-5-6-13(17(20)21)11(9-12)10-15(14(18)19)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)
InChIKeyGUUIVLVKRFTTTK-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.22
Rot. Bonds4

About 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid

1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid (PubChem CID 79555522) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
PubChem CID79555522
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCCCCC1
InChIInChI=1S/C15H18ClNO4/c16-12-5-6-13(17(20)21)11(9-12)10-15(14(18)19)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19)
InChIKeyGUUIVLVKRFTTTK-UHFFFAOYSA-N
XLogP4.22
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-fluoro-2-nitrophenyl)methyl]cyclohexane-1-carboxylic acid
CID 62739549
3-[(5-chloro-2-nitrophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113248966
1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-(5-chloro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 115469344
3-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 113248967
1-[(5-chloro-2-nitrophenyl)methoxymethyl]cyclopentan-1-amine
CID 79579724
[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
1-(4-chloro-2-nitrophenyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136530
1-[2-(2-nitrophenyl)ethyl]cyclobutane-1-carboxylic acid
CID 65194906
2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 79583127
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid (CID 79555522) is 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid is O=C(O)C1(Cc2cc(Cl)ccc2[N+](=O)[O-])CCCCCC1.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid?
The InChIKey is GUUIVLVKRFTTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-12-5-6-13(17(20)21)11(9-12)10-15(14(18)19)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2,(H,18,19).
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid?
1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid has a molecular weight of 311.76 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 79555522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).