4-nitro-6-propan-2-yl-2H-chromen-3-amine

C12H14N2O3 — CID 176507245

IUPAC4-nitro-6-propan-2-yl-2H-chromen-3-amine
SMILESCC(C)c1ccc2c(c1)C([N+](=O)[O-])=C(N)CO2
InChIInChI=1S/C12H14N2O3/c1-7(2)8-3-4-11-9(5-8)12(14(15)16)10(13)6-17-11/h3-5,7H,6,13H2,1-2H3
InChIKeyDUDUPWFQNKKJPN-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.11
Rot. Bonds2

About 4-nitro-6-propan-2-yl-2H-chromen-3-amine

4-nitro-6-propan-2-yl-2H-chromen-3-amine (PubChem CID 176507245) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-nitro-6-propan-2-yl-2H-chromen-3-amine.

Molecular Properties

Compound Name4-nitro-6-propan-2-yl-2H-chromen-3-amine
PubChem CID176507245
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-nitro-6-propan-2-yl-2H-chromen-3-amine
SMILESCC(C)c1ccc2c(c1)C([N+](=O)[O-])=C(N)CO2
InChIInChI=1S/C12H14N2O3/c1-7(2)8-3-4-11-9(5-8)12(14(15)16)10(13)6-17-11/h3-5,7H,6,13H2,1-2H3
InChIKeyDUDUPWFQNKKJPN-UHFFFAOYSA-N
XLogP2.11
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-nitro-6-propan-2-yl-2H-chromen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-6-propan-2-yl-2H-chromen-3-amine?
The IUPAC name of 4-nitro-6-propan-2-yl-2H-chromen-3-amine (CID 176507245) is 4-nitro-6-propan-2-yl-2H-chromen-3-amine.
What is the SMILES notation for 4-nitro-6-propan-2-yl-2H-chromen-3-amine?
The canonical SMILES for 4-nitro-6-propan-2-yl-2H-chromen-3-amine is CC(C)c1ccc2c(c1)C([N+](=O)[O-])=C(N)CO2.
What is the InChIKey of 4-nitro-6-propan-2-yl-2H-chromen-3-amine?
The InChIKey is DUDUPWFQNKKJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(2)8-3-4-11-9(5-8)12(14(15)16)10(13)6-17-11/h3-5,7H,6,13H2,1-2H3.
What are the key properties of 4-nitro-6-propan-2-yl-2H-chromen-3-amine?
4-nitro-6-propan-2-yl-2H-chromen-3-amine has a molecular weight of 234.25 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-6-propan-2-yl-2H-chromen-3-amine is sourced from PubChem (CID 176507245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).