2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one

C10H8ClN3O4 — CID 158744386

IUPAC2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]c(OCCCl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H8ClN3O4/c11-3-4-18-10-12-8-2-1-6(14(16)17)5-7(8)9(15)13-10/h1-2,5H,3-4H2,(H,12,13,15)
InChIKeyIMRVLNRDFAWVCF-UHFFFAOYSA-N
MW269.64 g/mol
LogP1.45
Rot. Bonds4

About 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one

2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one (PubChem CID 158744386) has the molecular formula C10H8ClN3O4 and a molecular weight of 269.64 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one
PubChem CID158744386
Molecular FormulaC10H8ClN3O4
Molecular Weight269.64 g/mol
Exact Mass269.02
IUPAC Name2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]c(OCCCl)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C10H8ClN3O4/c11-3-4-18-10-12-8-2-1-6(14(16)17)5-7(8)9(15)13-10/h1-2,5H,3-4H2,(H,12,13,15)
InChIKeyIMRVLNRDFAWVCF-UHFFFAOYSA-N
XLogP1.45
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-(chloromethyl)-6-nitro-3H-quinazolin-4-one
CID 135932529
4-[(6-nitro-4-oxo-3H-quinazolin-2-yl)methyl]benzonitrile
CID 135738534
2-(2-methylprop-1-enyl)-6-nitro-3H-quinazolin-4-one
CID 135932530
6-nitro-2-[(E)-2-(4-nitrophenyl)ethenyl]-3H-quinazolin-4-one
CID 135441720
6-chloro-2-ethoxy-3H-quinazolin-4-one
CID 175805927
2-chloro-6-nitro-4-propoxyquinoline
CID 155587986
2-(chloromethyl)-4-methyl-6-nitroquinoline
CID 139719779
7-nitro-2-propyl-3H-quinazolin-4-one
CID 136743498
2,4-dichloro-6-nitroquinazoline
CID 12703366
6-nitro-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methylamino]-3H-quinazolin-4-one
CID 136539746
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
2-[[(2R)-2-ethyl-4-hydroxybutyl]amino]-6-nitro-3H-quinazolin-4-one
CID 137048480

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one (CID 158744386) is 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one is O=c1[nH]c(OCCCl)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one?
The InChIKey is IMRVLNRDFAWVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4/c11-3-4-18-10-12-8-2-1-6(14(16)17)5-7(8)9(15)13-10/h1-2,5H,3-4H2,(H,12,13,15).
What are the key properties of 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one?
2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one has a molecular weight of 269.64 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 158744386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).