3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline

C12H14ClN3O4 — CID 173460172

IUPAC3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline
SMILESCC=CNc1c([N+](=O)[O-])cc(C)c(CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-3-6-14-11-10(15(17)18)7-8(2)9(4-5-13)12(11)16(19)20/h3,6-7,14H,4-5H2,1-2H3
InChIKeyFHLTXBDDDGURCP-UHFFFAOYSA-N
MW299.71 g/mol
LogP3.54
Rot. Bonds6

About 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline

3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline (PubChem CID 173460172) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline.

Molecular Properties

Compound Name3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline
PubChem CID173460172
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline
SMILESCC=CNc1c([N+](=O)[O-])cc(C)c(CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-3-6-14-11-10(15(17)18)7-8(2)9(4-5-13)12(11)16(19)20/h3,6-7,14H,4-5H2,1-2H3
InChIKeyFHLTXBDDDGURCP-UHFFFAOYSA-N
XLogP3.54
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
CID 20563836
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
N-(2-bromo-3-chloro-4-methyl-6-nitrophenyl)acetamide
CID 75124042
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
N-(5-chloro-4-methyl-2-nitrophenyl)formamide
CID 168653069
4-(2-chloroethyl)-N-ethyl-2,6-dimethyl-5-nitropyridin-3-amine;hydrochloride
CID 20569591
3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline
CID 173234929

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline?
The IUPAC name of 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline (CID 173460172) is 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline.
What is the SMILES notation for 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline?
The canonical SMILES for 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline is CC=CNc1c([N+](=O)[O-])cc(C)c(CCCl)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline?
The InChIKey is FHLTXBDDDGURCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-3-6-14-11-10(15(17)18)7-8(2)9(4-5-13)12(11)16(19)20/h3,6-7,14H,4-5H2,1-2H3.
What are the key properties of 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline?
3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline has a molecular weight of 299.71 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline is sourced from PubChem (CID 173460172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).