(Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal

C10H9BrN2O3 — CID 139508472

IUPAC(Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal
SMILESCc1ccc(N/C=C(/C=O)[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H9BrN2O3/c1-7-2-3-10(9(11)4-7)12-5-8(6-14)13(15)16/h2-6,12H,1H3/b8-5-
InChIKeyIXHKZJMNEREKLL-YVMONPNESA-N
MW285.10 g/mol
LogP2.49
Rot. Bonds4

About (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal

(Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal (PubChem CID 139508472) has the molecular formula C10H9BrN2O3 and a molecular weight of 285.10 g/mol. Its IUPAC name is (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal.

Molecular Properties

Compound Name(Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal
PubChem CID139508472
Molecular FormulaC10H9BrN2O3
Molecular Weight285.10 g/mol
Exact Mass283.98
IUPAC Name(Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal
SMILESCc1ccc(N/C=C(/C=O)[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C10H9BrN2O3/c1-7-2-3-10(9(11)4-7)12-5-8(6-14)13(15)16/h2-6,12H,1H3/b8-5-
InChIKeyIXHKZJMNEREKLL-YVMONPNESA-N
XLogP2.49
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
CID 171375825
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
N-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
CID 7929827
(Z)-3-(2-bromo-4-methylanilino)-N-butyl-2-cyanoprop-2-enamide
CID 108833847
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845714
[(2R)-3-(2-bromo-4-methylanilino)-2-hydroxypropyl]azanium
CID 7452472
N-(2-bromo-4-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 102740461
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
(Z)-3-(2-bromo-4-methylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833479
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045941

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal?
The IUPAC name of (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal (CID 139508472) is (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal.
What is the SMILES notation for (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal?
The canonical SMILES for (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal is Cc1ccc(N/C=C(/C=O)[N+](=O)[O-])c(Br)c1.
What is the InChIKey of (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal?
The InChIKey is IXHKZJMNEREKLL-YVMONPNESA-N. The full InChI is InChI=1S/C10H9BrN2O3/c1-7-2-3-10(9(11)4-7)12-5-8(6-14)13(15)16/h2-6,12H,1H3/b8-5-.
What are the key properties of (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal?
(Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal has a molecular weight of 285.10 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-4-methylanilino)-2-nitroprop-2-enal is sourced from PubChem (CID 139508472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).