4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one

C14H14ClN3O6 — CID 166440012

IUPAC4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
SMILESCCCCOc1c(Cl)c(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C14H14ClN3O6/c1-3-4-5-24-13-9-6-8(17(20)21)7-10(18(22)23)12(9)16(2)14(19)11(13)15/h6-7H,3-5H2,1-2H3
InChIKeyZMYBBKKVEQXNOU-UHFFFAOYSA-N
MW355.73 g/mol
LogP3.19
Rot. Bonds6

About 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one

4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one (PubChem CID 166440012) has the molecular formula C14H14ClN3O6 and a molecular weight of 355.73 g/mol. Its IUPAC name is 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
PubChem CID166440012
Molecular FormulaC14H14ClN3O6
Molecular Weight355.73 g/mol
Exact Mass355.06
IUPAC Name4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
SMILESCCCCOc1c(Cl)c(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C14H14ClN3O6/c1-3-4-5-24-13-9-6-8(17(20)21)7-10(18(22)23)12(9)16(2)14(19)11(13)15/h6-7H,3-5H2,1-2H3
InChIKeyZMYBBKKVEQXNOU-UHFFFAOYSA-N
XLogP3.19
TPSA117.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-butoxy-1,3,5-trinitrobenzene
CID 13463049
3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one
CID 166439088
ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
CID 101035531
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 11535184
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512
3-butyl-7-chloro-6-nitroquinazolin-4-one
CID 12792095
4-hexoxy-1-methyl-7-nitro-3-prop-2-enoxyquinolin-2-one
CID 23300603
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one?
The IUPAC name of 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one (CID 166440012) is 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one.
What is the SMILES notation for 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one?
The canonical SMILES for 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one is CCCCOc1c(Cl)c(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one?
The InChIKey is ZMYBBKKVEQXNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O6/c1-3-4-5-24-13-9-6-8(17(20)21)7-10(18(22)23)12(9)16(2)14(19)11(13)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one?
4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one has a molecular weight of 355.73 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one is sourced from PubChem (CID 166440012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).