2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid

C17H22ClNO2 — CID 114817395

IUPAC2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCC3(CCCC3)CC2)ccc1Cl
InChIInChI=1S/C17H22ClNO2/c18-15-4-3-13(11-14(15)16(20)21)19-12-5-9-17(10-6-12)7-1-2-8-17/h3-4,11-12,19H,1-2,5-10H2,(H,20,21)
InChIKeyQDMOKLQPDDETON-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.95
Rot. Bonds3

About 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid

2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid (PubChem CID 114817395) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
PubChem CID114817395
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCC3(CCCC3)CC2)ccc1Cl
InChIInChI=1S/C17H22ClNO2/c18-15-4-3-13(11-14(15)16(20)21)19-12-5-9-17(10-6-12)7-1-2-8-17/h3-4,11-12,19H,1-2,5-10H2,(H,20,21)
InChIKeyQDMOKLQPDDETON-UHFFFAOYSA-N
XLogP4.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-(cyclohexylamino)benzoic acid
CID 43736277
2-chloro-5-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzoic acid
CID 43736297
N-(3-chloro-4-fluorophenyl)spiro[4.5]decan-8-amine
CID 114817207
2-chloro-5-[(2,2-dimethylcyclopentyl)amino]benzoic acid
CID 79859610
2-chloro-5-[(1-ethylpiperidin-4-yl)amino]benzoic acid
CID 43736226
2-chloro-5-[(3-methylcyclobutyl)amino]benzoic acid
CID 103561486
2-chloro-5-(thiolan-3-ylamino)benzoic acid
CID 43736227
2,6-dichloro-4-(spiro[4.5]decan-8-ylamino)phenol
CID 107679413
9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 154017773
2-chloro-5-[(4,4-dimethylcycloheptyl)amino]-N-methylbenzamide
CID 65083154
4-(spiro[4.5]decan-8-ylamino)phenol
CID 114817410
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid (CID 114817395) is 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid is O=C(O)c1cc(NC2CCC3(CCCC3)CC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid?
The InChIKey is QDMOKLQPDDETON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c18-15-4-3-13(11-14(15)16(20)21)19-12-5-9-17(10-6-12)7-1-2-8-17/h3-4,11-12,19H,1-2,5-10H2,(H,20,21).
What are the key properties of 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid?
2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid has a molecular weight of 307.82 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid is sourced from PubChem (CID 114817395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).