2-methyl-5-nitro-N-(2-nitroethenyl)aniline

C9H9N3O4 — CID 3865343

IUPAC2-methyl-5-nitro-N-(2-nitroethenyl)aniline
SMILESCc1ccc([N+](=O)[O-])cc1NC=C[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4/c1-7-2-3-8(12(15)16)6-9(7)10-4-5-11(13)14/h2-6,10H,1H3
InChIKeyJESKZHHAEVFJKM-UHFFFAOYSA-N
MW223.19 g/mol
LogP2.06
Rot. Bonds4

About 2-methyl-5-nitro-N-(2-nitroethenyl)aniline

2-methyl-5-nitro-N-(2-nitroethenyl)aniline (PubChem CID 3865343) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-(2-nitroethenyl)aniline.

Molecular Properties

Compound Name2-methyl-5-nitro-N-(2-nitroethenyl)aniline
PubChem CID3865343
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2-methyl-5-nitro-N-(2-nitroethenyl)aniline
SMILESCc1ccc([N+](=O)[O-])cc1NC=C[N+](=O)[O-]
InChIInChI=1S/C9H9N3O4/c1-7-2-3-8(12(15)16)6-9(7)10-4-5-11(13)14/h2-6,10H,1H3
InChIKeyJESKZHHAEVFJKM-UHFFFAOYSA-N
XLogP2.06
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-(2-methyl-5-nitroanilino)-1-phenylprop-2-en-1-one
CID 2246969
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
(Z)-1-(4-methoxyphenyl)-3-(2-methyl-5-nitroanilino)prop-2-en-1-one
CID 18531457
(2-methyl-5-nitroanilino)carbamic acid
CID 174219510
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
actinium;2-(2-methyl-5-nitroanilino)ethylazanide
CID 21364796
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
(NZ)-N-[(2E)-2-[(2-methyl-5-nitrophenyl)hydrazinylidene]ethylidene]hydroxylamine
CID 176677549
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
2-methyl-5-nitro-N-octylaniline
CID 43718449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-(2-nitroethenyl)aniline?
The IUPAC name of 2-methyl-5-nitro-N-(2-nitroethenyl)aniline (CID 3865343) is 2-methyl-5-nitro-N-(2-nitroethenyl)aniline.
What is the SMILES notation for 2-methyl-5-nitro-N-(2-nitroethenyl)aniline?
The canonical SMILES for 2-methyl-5-nitro-N-(2-nitroethenyl)aniline is Cc1ccc([N+](=O)[O-])cc1NC=C[N+](=O)[O-].
What is the InChIKey of 2-methyl-5-nitro-N-(2-nitroethenyl)aniline?
The InChIKey is JESKZHHAEVFJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-7-2-3-8(12(15)16)6-9(7)10-4-5-11(13)14/h2-6,10H,1H3.
What are the key properties of 2-methyl-5-nitro-N-(2-nitroethenyl)aniline?
2-methyl-5-nitro-N-(2-nitroethenyl)aniline has a molecular weight of 223.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-(2-nitroethenyl)aniline is sourced from PubChem (CID 3865343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).