3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one

C13H11ClN4O5 — CID 166439088

IUPAC3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one
SMILESC=CCNc1c(Cl)c(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C13H11ClN4O5/c1-3-4-15-11-8-5-7(17(20)21)6-9(18(22)23)12(8)16(2)13(19)10(11)14/h3,5-6,15H,1,4H2,2H3
InChIKeyIRSKICGZQRGLIC-UHFFFAOYSA-N
MW338.71 g/mol
LogP2.61
Rot. Bonds5

About 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one

3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one (PubChem CID 166439088) has the molecular formula C13H11ClN4O5 and a molecular weight of 338.71 g/mol. Its IUPAC name is 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one.

Molecular Properties

Compound Name3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one
PubChem CID166439088
Molecular FormulaC13H11ClN4O5
Molecular Weight338.71 g/mol
Exact Mass338.04
IUPAC Name3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one
SMILESC=CCNc1c(Cl)c(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C13H11ClN4O5/c1-3-4-15-11-8-5-7(17(20)21)6-9(18(22)23)12(8)16(2)13(19)10(11)14/h3,5-6,15H,1,4H2,2H3
InChIKeyIRSKICGZQRGLIC-UHFFFAOYSA-N
XLogP2.61
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
CID 166440012
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
CID 11326075
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
1,8-dimethyl-3,5,7-trinitroquinolin-2-one
CID 102109905
ethane;5-nitro-4-N-prop-2-enylpyridine-3,4-diamine
CID 142972400
1-ethyl-3-nitro-4-(prop-2-enylamino)quinolin-2-one
CID 4587506
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
CID 101035531
ethyl 6-nitro-4-(prop-2-enylamino)quinoline-3-carboxylate
CID 3319460
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
2,4,6-trinitro-N-(3,3,3-trinitropropyl)aniline
CID 71366056

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one?
The IUPAC name of 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one (CID 166439088) is 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one.
What is the SMILES notation for 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one?
The canonical SMILES for 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one is C=CCNc1c(Cl)c(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one?
The InChIKey is IRSKICGZQRGLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O5/c1-3-4-15-11-8-5-7(17(20)21)6-9(18(22)23)12(8)16(2)13(19)10(11)14/h3,5-6,15H,1,4H2,2H3.
What are the key properties of 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one?
3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one has a molecular weight of 338.71 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-6,8-dinitro-4-(prop-2-enylamino)quinolin-2-one is sourced from PubChem (CID 166439088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).