2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid

C15H16ClN3O2 — CID 68712630

IUPAC2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc(N[C@H]3C[C@H]4CC[C@H]3C4)[nH]c2cc1Cl
InChIInChI=1S/C15H16ClN3O2/c16-10-6-13-12(5-9(10)14(20)21)18-15(19-13)17-11-4-7-1-2-8(11)3-7/h5-8,11H,1-4H2,(H,20,21)(H2,17,18,19)/t7-,8-,11-/m0/s1
InChIKeyXDPNPTBJVOKDIC-LAEOZQHASA-N
MW305.77 g/mol
LogP3.52
Rot. Bonds3

About 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid

2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid (PubChem CID 68712630) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid
PubChem CID68712630
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1cc2nc(N[C@H]3C[C@H]4CC[C@H]3C4)[nH]c2cc1Cl
InChIInChI=1S/C15H16ClN3O2/c16-10-6-13-12(5-9(10)14(20)21)18-15(19-13)17-11-4-7-1-2-8(11)3-7/h5-8,11H,1-4H2,(H,20,21)(H2,17,18,19)/t7-,8-,11-/m0/s1
InChIKeyXDPNPTBJVOKDIC-LAEOZQHASA-N
XLogP3.52
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 58168761
N-(2-bicyclo[2.2.1]heptanyl)-3,5,6-trichloropyridin-2-amine
CID 102751237
N-(2,3-dichlorophenyl)bicyclo[2.2.1]heptan-2-amine
CID 54329909
N-(2-bicyclo[2.2.1]heptanyl)-4-chloro-6-methylpyridine-3-carboxamide
CID 81232589
N-(2-bicyclo[2.2.1]heptanyl)-2-methyl-3H-benzimidazol-5-amine
CID 61308992
4-(2-bicyclo[2.2.1]heptanylamino)cinnoline-3-carboxylic acid
CID 64624158
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloro-4-nitrobenzamide
CID 11892754
5-(2-bicyclo[2.2.1]heptanyloxy)-2-chlorobenzoic acid
CID 114245371
4-(2-bicyclo[2.2.1]heptanylamino)-5-chloro-1H-pyrimidin-6-one
CID 136975932
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2,6-dichlorobenzamide
CID 7241697
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139
6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid (CID 68712630) is 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid is O=C(O)c1cc2nc(N[C@H]3C[C@H]4CC[C@H]3C4)[nH]c2cc1Cl.
What is the InChIKey of 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid?
The InChIKey is XDPNPTBJVOKDIC-LAEOZQHASA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-10-6-13-12(5-9(10)14(20)21)18-15(19-13)17-11-4-7-1-2-8(11)3-7/h5-8,11H,1-4H2,(H,20,21)(H2,17,18,19)/t7-,8-,11-/m0/s1.
What are the key properties of 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid?
2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid has a molecular weight of 305.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-6-chloro-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 68712630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).