2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline

C11H13ClN2O2 — CID 133439166

IUPAC2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
SMILESC=C(C)CN(C)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-8(2)7-13(3)11-5-4-9(14(15)16)6-10(11)12/h4-6H,1,7H2,2-3H3
InChIKeyHNBIFIKYAPZSCG-UHFFFAOYSA-N
MW240.69 g/mol
LogP3.26
Rot. Bonds4

About 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline

2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline (PubChem CID 133439166) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
PubChem CID133439166
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline
SMILESC=C(C)CN(C)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-8(2)7-13(3)11-5-4-9(14(15)16)6-10(11)12/h4-6H,1,7H2,2-3H3
InChIKeyHNBIFIKYAPZSCG-UHFFFAOYSA-N
XLogP3.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-N-methyl-4-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185774
2-(2-chloro-N-methyl-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 24508374
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160
2-chloro-N-ethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 43389502
N-(2-chloro-4-nitrophenyl)-N-[2-(dimethylamino)ethyl]methanesulfonamide
CID 23506828
2-hydroxy-N-methyl-N-(2-methylprop-2-enyl)-4-nitrobenzamide
CID 86798485
methyl N-(2-bromo-5-nitrophenyl)-N-(2-methylprop-2-enyl)carbamate
CID 59313973
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-nitroaniline
CID 43009208

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline (CID 133439166) is 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline is C=C(C)CN(C)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline?
The InChIKey is HNBIFIKYAPZSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-8(2)7-13(3)11-5-4-9(14(15)16)6-10(11)12/h4-6H,1,7H2,2-3H3.
What are the key properties of 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline?
2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline has a molecular weight of 240.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methylprop-2-enyl)-4-nitroaniline is sourced from PubChem (CID 133439166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).