N-(2-nitroprop-2-enyl)aniline

C9H10N2O2 — CID 68795117

IUPACN-(2-nitroprop-2-enyl)aniline
SMILESC=C(CNc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2/c1-8(11(12)13)7-10-9-5-3-2-4-6-9/h2-6,10H,1,7H2
InChIKeyMMLMALNZXVGZTJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.89
Rot. Bonds4

About N-(2-nitroprop-2-enyl)aniline

N-(2-nitroprop-2-enyl)aniline (PubChem CID 68795117) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is N-(2-nitroprop-2-enyl)aniline.

Molecular Properties

Compound NameN-(2-nitroprop-2-enyl)aniline
PubChem CID68795117
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC NameN-(2-nitroprop-2-enyl)aniline
SMILESC=C(CNc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H10N2O2/c1-8(11(12)13)7-10-9-5-3-2-4-6-9/h2-6,10H,1,7H2
InChIKeyMMLMALNZXVGZTJ-UHFFFAOYSA-N
XLogP1.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(2-anilinoacetate);cadmium(2+)
CID 88771971
anilinomethyl nitrate
CID 87550626
N-(2-methylprop-2-enyl)aniline;hydrochloride
CID 86147547
N-(2-bromoprop-2-enyl)aniline;hydrochloride
CID 45127902
2-anilinoacetic acid;hydrazine
CID 67393863
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322
N-(2-azidoprop-2-enyl)aniline
CID 141405457
2-anilinoacetic acid;formic acid
CID 174518720
N-(2,3-dichloroprop-2-enyl)aniline
CID 79167902
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
2-anilino-N,N-diethylacetamide;hydrochloride
CID 119671427

Frequently Asked Questions

What is the IUPAC name of N-(2-nitroprop-2-enyl)aniline?
The IUPAC name of N-(2-nitroprop-2-enyl)aniline (CID 68795117) is N-(2-nitroprop-2-enyl)aniline.
What is the SMILES notation for N-(2-nitroprop-2-enyl)aniline?
The canonical SMILES for N-(2-nitroprop-2-enyl)aniline is C=C(CNc1ccccc1)[N+](=O)[O-].
What is the InChIKey of N-(2-nitroprop-2-enyl)aniline?
The InChIKey is MMLMALNZXVGZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-8(11(12)13)7-10-9-5-3-2-4-6-9/h2-6,10H,1,7H2.
What are the key properties of N-(2-nitroprop-2-enyl)aniline?
N-(2-nitroprop-2-enyl)aniline has a molecular weight of 178.19 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitroprop-2-enyl)aniline is sourced from PubChem (CID 68795117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).