N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline

C10H11BrN2O2 — CID 115671735

IUPACN-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
SMILESC=C(Br)CNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O2/c1-7-3-4-9(12-6-8(2)11)10(5-7)13(14)15/h3-5,12H,2,6H2,1H3
InChIKeyNLUXQTXPJNBISW-UHFFFAOYSA-N
MW271.11 g/mol
LogP3.22
Rot. Bonds4

About N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline

N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline (PubChem CID 115671735) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
PubChem CID115671735
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC NameN-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
SMILESC=C(Br)CNc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O2/c1-7-3-4-9(12-6-8(2)11)10(5-7)13(14)15/h3-5,12H,2,6H2,1H3
InChIKeyNLUXQTXPJNBISW-UHFFFAOYSA-N
XLogP3.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-(2-chloro-4-methylphenyl)-2-(4-methyl-2-nitroanilino)acetamide
CID 133389417
2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
N-methyl-2-(4-methyl-2-nitroanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 133340888
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline?
The IUPAC name of N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline (CID 115671735) is N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline?
The canonical SMILES for N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline is C=C(Br)CNc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline?
The InChIKey is NLUXQTXPJNBISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c1-7-3-4-9(12-6-8(2)11)10(5-7)13(14)15/h3-5,12H,2,6H2,1H3.
What are the key properties of N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline?
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline has a molecular weight of 271.11 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline is sourced from PubChem (CID 115671735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).