3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide

C13H13ClN2O3 — CID 99636990

IUPAC3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C#N)C2CC2)cc(Cl)c1O
InChIInChI=1S/C13H13ClN2O3/c1-19-11-5-8(4-9(14)12(11)17)13(18)16-10(6-15)7-2-3-7/h4-5,7,10,17H,2-3H2,1H3,(H,16,18)/t10-/m1/s1
InChIKeyGDMJTNSYKMPDCZ-SNVBAGLBSA-N
MW280.71 g/mol
LogP2.09
Rot. Bonds4

About 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide

3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide (PubChem CID 99636990) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide
PubChem CID99636990
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@H](C#N)C2CC2)cc(Cl)c1O
InChIInChI=1S/C13H13ClN2O3/c1-19-11-5-8(4-9(14)12(11)17)13(18)16-10(6-15)7-2-3-7/h4-5,7,10,17H,2-3H2,1H3,(H,16,18)/t10-/m1/s1
InChIKeyGDMJTNSYKMPDCZ-SNVBAGLBSA-N
XLogP2.09
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide
CID 112699237
N-[cyano(cyclopropyl)methyl]-4-methoxy-3-nitrobenzamide
CID 63821049
3-chloro-4-hydroxy-5-methoxybenzohydrazide
CID 67488577
3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
CID 81001939
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
CID 18417109
3,5-dichloro-N-(1-cyclopropylethyl)-4-methoxybenzamide
CID 134040755
N-[cyano(cyclopropyl)methyl]-3,4-difluorobenzamide
CID 63821791
2-chloro-N-[cyano(cyclopropyl)methyl]-4-fluorobenzamide
CID 63821612
5-chloro-N-[cyano(cyclopropyl)methyl]-2-iodobenzamide
CID 113233627
3-chloro-N-[(4-chlorophenyl)-cyclopropylmethyl]-4,5-dimethoxybenzamide
CID 45353412
N-[cyano(cyclopropyl)methyl]-1-methylpyrazole-4-carboxamide
CID 63823243

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide?
The IUPAC name of 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide (CID 99636990) is 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide?
The canonical SMILES for 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide is COc1cc(C(=O)N[C@H](C#N)C2CC2)cc(Cl)c1O.
What is the InChIKey of 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide?
The InChIKey is GDMJTNSYKMPDCZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-19-11-5-8(4-9(14)12(11)17)13(18)16-10(6-15)7-2-3-7/h4-5,7,10,17H,2-3H2,1H3,(H,16,18)/t10-/m1/s1.
What are the key properties of 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide?
3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide has a molecular weight of 280.71 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(S)-cyano(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 99636990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).