4-nitro-2-propylaniline

C9H12N2O2 — CID 21492038

IUPAC4-nitro-2-propylaniline
SMILESCCCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C9H12N2O2/c1-2-3-7-6-8(11(12)13)4-5-9(7)10/h4-6H,2-3,10H2,1H3
InChIKeyASRZMIQNPATDSA-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.13
Rot. Bonds3

About 4-nitro-2-propylaniline

4-nitro-2-propylaniline (PubChem CID 21492038) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-nitro-2-propylaniline.

Molecular Properties

Compound Name4-nitro-2-propylaniline
PubChem CID21492038
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-nitro-2-propylaniline
SMILESCCCc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C9H12N2O2/c1-2-3-7-6-8(11(12)13)4-5-9(7)10/h4-6H,2-3,10H2,1H3
InChIKeyASRZMIQNPATDSA-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

(4-nitro-2-propylphenyl)methanamine
CID 152751762
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
1-(2-amino-5-nitrophenyl)propan-2-one
CID 130926126
4-nitro-2-propylbenzoyl bromide
CID 22920954
4-nitro-1-N-(2-propylphenyl)benzene-1,2-diamine
CID 62507468
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755
2-(2-amino-5-nitrophenyl)ethyl 2-methylprop-2-enoate
CID 19788382
2-[(3,5-dimethylphenyl)methyl]-4-nitroaniline
CID 89017451
2-ethyl-4-nitrobenzonitrile
CID 67236310
4-nitro-N-phenyl-2-propylaniline
CID 20559831
1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
CID 118098678

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-propylaniline?
The IUPAC name of 4-nitro-2-propylaniline (CID 21492038) is 4-nitro-2-propylaniline.
What is the SMILES notation for 4-nitro-2-propylaniline?
The canonical SMILES for 4-nitro-2-propylaniline is CCCc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 4-nitro-2-propylaniline?
The InChIKey is ASRZMIQNPATDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-3-7-6-8(11(12)13)4-5-9(7)10/h4-6H,2-3,10H2,1H3.
What are the key properties of 4-nitro-2-propylaniline?
4-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 4-nitro-2-propylaniline is sourced from PubChem (CID 21492038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).