6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one

C13H15N3O3 — CID 43449824

IUPAC6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NCC3CC3)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C13H15N3O3/c17-13-4-3-9-5-11(14-7-8-1-2-8)12(16(18)19)6-10(9)15-13/h5-6,8,14H,1-4,7H2,(H,15,17)
InChIKeyIXDGXKRBXLNUHN-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.30
Rot. Bonds4

About 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one

6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 43449824) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID43449824
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NCC3CC3)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C13H15N3O3/c17-13-4-3-9-5-11(14-7-8-1-2-8)12(16(18)19)6-10(9)15-13/h5-6,8,14H,1-4,7H2,(H,15,17)
InChIKeyIXDGXKRBXLNUHN-UHFFFAOYSA-N
XLogP2.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-(ethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449821
6-(2-hydroxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43382886
7-nitro-6-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-quinolin-2-one
CID 43449837
6-(2,2-dimethoxyethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 107390082
6-(cyclohexylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43427172
6-[2-(dimethylamino)propylamino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 61043811
6-(3-aminobutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 63251145
4-[(7-nitro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 43449751
6-(3-hydroxybutylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 64910637
6-[(2,2-difluoro-3-hydroxypropyl)amino]-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 106172099
7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one
CID 80712590
6-(furan-2-ylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43449810

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one (CID 43449824) is 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(NCC3CC3)c([N+](=O)[O-])cc2N1.
What is the InChIKey of 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is IXDGXKRBXLNUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c17-13-4-3-9-5-11(14-7-8-1-2-8)12(16(18)19)6-10(9)15-13/h5-6,8,14H,1-4,7H2,(H,15,17).
What are the key properties of 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one?
6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 261.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclopropylmethylamino)-7-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 43449824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).