(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate

C11H9ClN4O4 — CID 174300644

IUPAC(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate
SMILESCCNC(=O)Oc1ncc2cc(Cl)c([N+](=O)[O-])cc2n1
InChIInChI=1S/C11H9ClN4O4/c1-2-13-11(17)20-10-14-5-6-3-7(12)9(16(18)19)4-8(6)15-10/h3-5H,2H2,1H3,(H,13,17)
InChIKeyDNYMQSOWRODOJJ-UHFFFAOYSA-N
MW296.67 g/mol
LogP2.30
Rot. Bonds3

About (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate

(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate (PubChem CID 174300644) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate.

Molecular Properties

Compound Name(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate
PubChem CID174300644
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate
SMILESCCNC(=O)Oc1ncc2cc(Cl)c([N+](=O)[O-])cc2n1
InChIInChI=1S/C11H9ClN4O4/c1-2-13-11(17)20-10-14-5-6-3-7(12)9(16(18)19)4-8(6)15-10/h3-5H,2H2,1H3,(H,13,17)
InChIKeyDNYMQSOWRODOJJ-UHFFFAOYSA-N
XLogP2.30
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate?
The IUPAC name of (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate (CID 174300644) is (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate.
What is the SMILES notation for (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate?
The canonical SMILES for (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate is CCNC(=O)Oc1ncc2cc(Cl)c([N+](=O)[O-])cc2n1.
What is the InChIKey of (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate?
The InChIKey is DNYMQSOWRODOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c1-2-13-11(17)20-10-14-5-6-3-7(12)9(16(18)19)4-8(6)15-10/h3-5H,2H2,1H3,(H,13,17).
What are the key properties of (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate?
(6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate has a molecular weight of 296.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-nitroquinazolin-2-yl) N-ethylcarbamate is sourced from PubChem (CID 174300644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).