1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid

C15H19IN2O3 — CID 61184494

IUPAC1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(Nc1ccccc1I)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H19IN2O3/c16-11-7-3-4-8-12(11)17-14(21)18-15(13(19)20)9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyFSKHHVCRDAIMGN-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.59
Rot. Bonds3

About 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid

1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid (PubChem CID 61184494) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
PubChem CID61184494
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
SMILESO=C(Nc1ccccc1I)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C15H19IN2O3/c16-11-7-3-4-8-12(11)17-14(21)18-15(13(19)20)9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyFSKHHVCRDAIMGN-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2,3-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61208643
1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938
1-[(2-tert-butylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81156235
1-[(3-bromo-2-methylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 107627199
1-[(2,3,4-trifluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61182116
1-[(2-chloro-5-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107627959
1-[(4-fluorophenyl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 43163270
1-[(4-bromophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190823
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-[(2-bromo-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107629068
1-[(5-bromo-2-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61202086
1-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 81280606

Frequently Asked Questions

What is the IUPAC name of 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid (CID 61184494) is 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid is O=C(Nc1ccccc1I)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid?
The InChIKey is FSKHHVCRDAIMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c16-11-7-3-4-8-12(11)17-14(21)18-15(13(19)20)9-5-1-2-6-10-15/h3-4,7-8H,1-2,5-6,9-10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid?
1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid has a molecular weight of 402.23 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-iodophenyl)carbamoylamino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61184494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).