2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile

C14H10BrN3O3 — CID 134935720

IUPAC2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])N(Br)c1ccc(O)cc1
InChIInChI=1S/C14H10BrN3O3/c15-17(10-5-7-11(19)8-6-10)14(9-16)12-3-1-2-4-13(12)18(20)21/h1-8,14,19H
InChIKeyRFZKNOOSBYJWHR-UHFFFAOYSA-N
MW348.16 g/mol
LogP3.68
Rot. Bonds4

About 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile

2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile (PubChem CID 134935720) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
PubChem CID134935720
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
SMILESN#CC(c1ccccc1[N+](=O)[O-])N(Br)c1ccc(O)cc1
InChIInChI=1S/C14H10BrN3O3/c15-17(10-5-7-11(19)8-6-10)14(9-16)12-3-1-2-4-13(12)18(20)21/h1-8,14,19H
InChIKeyRFZKNOOSBYJWHR-UHFFFAOYSA-N
XLogP3.68
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-bromo-4-methylanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935091
2-(N-bromo-2-methylanilino)-2-(2-nitrophenyl)acetonitrile
CID 134935092
2-(N-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile
CID 139593766
2-(dimethylamino)-2-(2-nitrophenyl)acetonitrile
CID 84757692
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
(2R)-2-(benzhydrylamino)-2-(2-nitrophenyl)acetonitrile
CID 57413320
2-(2-nitrophenyl)propanedioic acid
CID 18413218

Frequently Asked Questions

What is the IUPAC name of 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile (CID 134935720) is 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile is N#CC(c1ccccc1[N+](=O)[O-])N(Br)c1ccc(O)cc1.
What is the InChIKey of 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
The InChIKey is RFZKNOOSBYJWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-17(10-5-7-11(19)8-6-10)14(9-16)12-3-1-2-4-13(12)18(20)21/h1-8,14,19H.
What are the key properties of 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile?
2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile has a molecular weight of 348.16 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-bromo-4-hydroxyanilino)-2-(2-nitrophenyl)acetonitrile is sourced from PubChem (CID 134935720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).