3-nitro-2-propylaniline

C9H12N2O2 — CID 70010026

IUPAC3-nitro-2-propylaniline
SMILESCCCc1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-2-4-7-8(10)5-3-6-9(7)11(12)13/h3,5-6H,2,4,10H2,1H3
InChIKeyIHOGMEAODAEVFF-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.13
Rot. Bonds3

About 3-nitro-2-propylaniline

3-nitro-2-propylaniline (PubChem CID 70010026) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-nitro-2-propylaniline.

Molecular Properties

Compound Name3-nitro-2-propylaniline
PubChem CID70010026
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-nitro-2-propylaniline
SMILESCCCc1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-2-4-7-8(10)5-3-6-9(7)11(12)13/h3,5-6H,2,4,10H2,1H3
InChIKeyIHOGMEAODAEVFF-UHFFFAOYSA-N
XLogP2.13
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

ethyl 3-(2-amino-6-nitrophenyl)propanoate;hydrochloride
CID 174372972
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
1-butan-2-ylsulfonyl-3-nitro-2-propylbenzene
CID 140508900
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-nitroaniline
CID 59232424
3-iodo-2-propylaniline
CID 170306799
2-ethyl-3-nitrophenol
CID 59302303
2-nitroaniline;propanoic acid
CID 175475481
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
ethane;8-nitronaphthalen-1-amine
CID 143448264
N-(2-amino-6-nitrophenyl)acetamide
CID 67947056
acetylene;2-nitroaniline
CID 142135116

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-propylaniline?
The IUPAC name of 3-nitro-2-propylaniline (CID 70010026) is 3-nitro-2-propylaniline.
What is the SMILES notation for 3-nitro-2-propylaniline?
The canonical SMILES for 3-nitro-2-propylaniline is CCCc1c(N)cccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-propylaniline?
The InChIKey is IHOGMEAODAEVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-4-7-8(10)5-3-6-9(7)11(12)13/h3,5-6H,2,4,10H2,1H3.
What are the key properties of 3-nitro-2-propylaniline?
3-nitro-2-propylaniline has a molecular weight of 180.21 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-propylaniline is sourced from PubChem (CID 70010026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).