(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide

C9H8BrN3O — CID 97104438

IUPAC(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
SMILESN#C[C@H](N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3O/c10-6-1-3-7(4-2-6)13-9(14)8(12)5-11/h1-4,8H,12H2,(H,13,14)/t8-/m0/s1
InChIKeySUAABKUMYHBBEU-QMMMGPOBSA-N
MW254.09 g/mol
LogP1.24
Rot. Bonds2

About (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide

(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide (PubChem CID 97104438) has the molecular formula C9H8BrN3O and a molecular weight of 254.09 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
PubChem CID97104438
Molecular FormulaC9H8BrN3O
Molecular Weight254.09 g/mol
Exact Mass252.99
IUPAC Name(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide
SMILESN#C[C@H](N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C9H8BrN3O/c10-6-1-3-7(4-2-6)13-9(14)8(12)5-11/h1-4,8H,12H2,(H,13,14)/t8-/m0/s1
InChIKeySUAABKUMYHBBEU-QMMMGPOBSA-N
XLogP1.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-cyano-N-phenylacetamide
CID 53416420
N-(4-bromophenyl)-2-cyanobutanamide
CID 55207882
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide
CID 61149215
(2S)-2-amino-N-(4-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670354
3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyano-3-oxopropanamide
CID 15181250
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
(2R)-2-amino-N-(4-bromophenyl)pentanamide
CID 103793741
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
(2S,3S)-2-amino-N-(4-bromophenyl)-3-methylpentanamide
CID 42313538
(4-bromophenyl)urea
CID 16074
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
4-(4-bromoanilino)-2,3-dihydroxy-4-oxobutanoic acid
CID 598830

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide?
The IUPAC name of (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide (CID 97104438) is (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide.
What is the SMILES notation for (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide?
The canonical SMILES for (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide is N#C[C@H](N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide?
The InChIKey is SUAABKUMYHBBEU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8BrN3O/c10-6-1-3-7(4-2-6)13-9(14)8(12)5-11/h1-4,8H,12H2,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide?
(2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide has a molecular weight of 254.09 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-bromophenyl)-2-cyanoacetamide is sourced from PubChem (CID 97104438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).