4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one

C12H14ClN3O3 — CID 10934947

IUPAC4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(CCCCCl)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C12H14ClN3O3/c13-5-1-2-6-15-8-12(17)14-10-7-9(16(18)19)3-4-11(10)15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
InChIKeyLCPNVPCHYVWJME-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.37
Rot. Bonds5

About 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one

4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one (PubChem CID 10934947) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one
PubChem CID10934947
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(CCCCCl)c2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C12H14ClN3O3/c13-5-1-2-6-15-8-12(17)14-10-7-9(16(18)19)3-4-11(10)15/h3-4,7H,1-2,5-6,8H2,(H,14,17)
InChIKeyLCPNVPCHYVWJME-UHFFFAOYSA-N
XLogP2.37
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

Dnqx
CID 3899541
6-Nitro-1,2,3,4-tetrahydroquinoxaline-2,3-dione
CID 4038142
6-Azido-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 11334126
5,7-Dinitro-1,4-dihydro-quinoxaline-2,3-dione
CID 16760018
1,4-Dimethyl-6,7-dinitroquinoxaline-2,3-dione
CID 3097087
N-[4-(dimethylamino)-2-nitrophenyl]acetamide
CID 4396139
6-Chloro-7-nitro-quinoxaline-2,3-diol
CID 10610150
1-Piperidineacetanilide, 4'-nitro-
CID 217266
N-(3-nitrophenyl)-2-oxo-2-(1-piperidinyl)acetamide
CID 2193983
N-[4-(3-methyl-1-piperidinyl)-3-nitrophenyl]acetamide
CID 2948827
7-nitro-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 10911449
1,4-dimethyl-7-nitro-3H-quinoxalin-2-one
CID 10987812

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one (CID 10934947) is 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one is O=C1CN(CCCCCl)c2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
The InChIKey is LCPNVPCHYVWJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-5-1-2-6-15-8-12(17)14-10-7-9(16(18)19)3-4-11(10)15/h3-4,7H,1-2,5-6,8H2,(H,14,17).
What are the key properties of 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one?
4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one has a molecular weight of 283.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutyl)-7-nitro-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 10934947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).