(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide

C11H9ClN2O2 — CID 140851065

IUPAC(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@]2(C)CO2)cc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-11(6-16-11)10(15)14-7-3-4-9(13-2)8(12)5-7/h3-5H,6H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyDTSQZUNISWAOMB-NSHDSACASA-N
MW236.66 g/mol
LogP2.62
Rot. Bonds2

About (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide

(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide (PubChem CID 140851065) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide
PubChem CID140851065
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide
SMILES[C-]#[N+]c1ccc(NC(=O)[C@]2(C)CO2)cc1Cl
InChIInChI=1S/C11H9ClN2O2/c1-11(6-16-11)10(15)14-7-3-4-9(13-2)8(12)5-7/h3-5H,6H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyDTSQZUNISWAOMB-NSHDSACASA-N
XLogP2.62
TPSA45.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
CID 58553088
(2R)-N-(2,4-dichlorophenyl)-2-methyloxirane-2-carboxamide
CID 7067086
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
N-(4-methoxyphenyl)-2-methyloxirane-2-carboxamide
CID 87336938
2-methyl-N-(3-methyl-4-nitrophenyl)oxirane-2-carboxamide
CID 71420003
N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
CID 167577383
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 59140709
N-(3,5-dichloro-4-hydroxyphenyl)-2-methyloxolane-2-carboxamide
CID 82884665
N-(4-acetamido-3-chlorophenyl)-4-aminooxane-4-carboxamide
CID 115293893
N-(3-chloro-4-isocyanophenyl)-5-cyano-2-methylsulfonylbenzamide
CID 176791300
N-(3-chloro-4-methylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439353

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide (CID 140851065) is (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide is [C-]#[N+]c1ccc(NC(=O)[C@]2(C)CO2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide?
The InChIKey is DTSQZUNISWAOMB-NSHDSACASA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-11(6-16-11)10(15)14-7-3-4-9(13-2)8(12)5-7/h3-5H,6H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide?
(2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide has a molecular weight of 236.66 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-isocyanophenyl)-2-methyloxirane-2-carboxamide is sourced from PubChem (CID 140851065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).