5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline

C13H18N2O3 — CID 114263328

IUPAC5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
SMILESC=CCOC(C)CNc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-7-18-11(3)9-14-12-8-10(2)5-6-13(12)15(16)17/h4-6,8,11,14H,1,7,9H2,2-3H3
InChIKeyADPPQPWUKMLTEY-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.91
Rot. Bonds7

About 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline

5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline (PubChem CID 114263328) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline.

Molecular Properties

Compound Name5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
PubChem CID114263328
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline
SMILESC=CCOC(C)CNc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-4-7-18-11(3)9-14-12-8-10(2)5-6-13(12)15(16)17/h4-6,8,11,14H,1,7,9H2,2-3H3
InChIKeyADPPQPWUKMLTEY-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

5-bromo-2-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114263323
N-(2-methoxypropyl)-5-methyl-2-nitroaniline
CID 102698941
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
2-chloro-6-nitro-N-(2-prop-2-enoxypropyl)aniline
CID 114264812
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028
N-[(2-nitrophenyl)methyl]-2-prop-2-enoxypropan-1-amine
CID 114264047
2-chloro-5-nitro-N-(2-prop-2-enoxypropyl)pyrimidin-4-amine
CID 114265069
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
magnesium;5-amino-8-(5-methyl-2-nitroanilino)oct-1-en-4-ol;hydrobromide
CID 173354217
N-chloro-5-methyl-2-nitroaniline
CID 13272651
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
5-methyl-2-nitro-N-octylaniline
CID 115568902

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
The IUPAC name of 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline (CID 114263328) is 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline.
What is the SMILES notation for 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
The canonical SMILES for 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline is C=CCOC(C)CNc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
The InChIKey is ADPPQPWUKMLTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-7-18-11(3)9-14-12-8-10(2)5-6-13(12)15(16)17/h4-6,8,11,14H,1,7,9H2,2-3H3.
What are the key properties of 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline?
5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline has a molecular weight of 250.30 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-N-(2-prop-2-enoxypropyl)aniline is sourced from PubChem (CID 114263328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).