N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline

C12H16ClN3O4 — CID 57099263

IUPACN-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline
SMILESCc1ccc(NCCCl)c(CCC([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O4/c1-9-2-4-11(14-7-6-13)10(8-9)3-5-12(15(17)18)16(19)20/h2,4,8,12,14H,3,5-7H2,1H3
InChIKeyMNDHRRZNWLYJPY-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.46
Rot. Bonds8

About N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline

N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline (PubChem CID 57099263) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline
PubChem CID57099263
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC NameN-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline
SMILESCc1ccc(NCCCl)c(CCC([N+](=O)[O-])[N+](=O)[O-])c1
InChIInChI=1S/C12H16ClN3O4/c1-9-2-4-11(14-7-6-13)10(8-9)3-5-12(15(17)18)16(19)20/h2,4,8,12,14H,3,5-7H2,1H3
InChIKeyMNDHRRZNWLYJPY-UHFFFAOYSA-N
XLogP2.46
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline?
The IUPAC name of N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline (CID 57099263) is N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline.
What is the SMILES notation for N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline?
The canonical SMILES for N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline is Cc1ccc(NCCCl)c(CCC([N+](=O)[O-])[N+](=O)[O-])c1.
What is the InChIKey of N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline?
The InChIKey is MNDHRRZNWLYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-9-2-4-11(14-7-6-13)10(8-9)3-5-12(15(17)18)16(19)20/h2,4,8,12,14H,3,5-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline?
N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline has a molecular weight of 301.73 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(3,3-dinitropropyl)-4-methylaniline is sourced from PubChem (CID 57099263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).