3-methyl-5-nitro-N-prop-2-enylaniline

C10H12N2O2 — CID 112649174

IUPAC3-methyl-5-nitro-N-prop-2-enylaniline
SMILESC=CCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O2/c1-3-4-11-9-5-8(2)6-10(7-9)12(13)14/h3,5-7,11H,1,4H2,2H3
InChIKeyMLNCQSAAHJDBON-UHFFFAOYSA-N
MW192.22 g/mol
LogP2.50
Rot. Bonds4

About 3-methyl-5-nitro-N-prop-2-enylaniline

3-methyl-5-nitro-N-prop-2-enylaniline (PubChem CID 112649174) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-methyl-5-nitro-N-prop-2-enylaniline
PubChem CID112649174
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-methyl-5-nitro-N-prop-2-enylaniline
SMILESC=CCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O2/c1-3-4-11-9-5-8(2)6-10(7-9)12(13)14/h3,5-7,11H,1,4H2,2H3
InChIKeyMLNCQSAAHJDBON-UHFFFAOYSA-N
XLogP2.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
2-(3-methyl-5-nitroanilino)pent-4-enoic acid
CID 112648680
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 112648651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-prop-2-enylaniline?
The IUPAC name of 3-methyl-5-nitro-N-prop-2-enylaniline (CID 112649174) is 3-methyl-5-nitro-N-prop-2-enylaniline.
What is the SMILES notation for 3-methyl-5-nitro-N-prop-2-enylaniline?
The canonical SMILES for 3-methyl-5-nitro-N-prop-2-enylaniline is C=CCNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-prop-2-enylaniline?
The InChIKey is MLNCQSAAHJDBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-3-4-11-9-5-8(2)6-10(7-9)12(13)14/h3,5-7,11H,1,4H2,2H3.
What are the key properties of 3-methyl-5-nitro-N-prop-2-enylaniline?
3-methyl-5-nitro-N-prop-2-enylaniline has a molecular weight of 192.22 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-prop-2-enylaniline is sourced from PubChem (CID 112649174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).