2-butyl-6-nitroquinazoline

C12H13N3O2 — CID 101015505

IUPAC2-butyl-6-nitroquinazoline
SMILESCCCCc1ncc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C12H13N3O2/c1-2-3-4-12-13-8-9-7-10(15(16)17)5-6-11(9)14-12/h5-8H,2-4H2,1H3
InChIKeyGZCSUCHUGHVQJG-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.88
Rot. Bonds4

About 2-butyl-6-nitroquinazoline

2-butyl-6-nitroquinazoline (PubChem CID 101015505) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 2-butyl-6-nitroquinazoline.

Molecular Properties

Compound Name2-butyl-6-nitroquinazoline
PubChem CID101015505
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name2-butyl-6-nitroquinazoline
SMILESCCCCc1ncc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C12H13N3O2/c1-2-3-4-12-13-8-9-7-10(15(16)17)5-6-11(9)14-12/h5-8H,2-4H2,1H3
InChIKeyGZCSUCHUGHVQJG-UHFFFAOYSA-N
XLogP2.88
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

6-nitro-2-octylquinoxaline
CID 139992057
3-methyl-7-nitro-1,4-benzodiazepin-2-one
CID 54061398
6-nitro-2-undecyl-1H-benzimidazole
CID 163965028
6-nitro-N-propylquinolin-2-amine
CID 43450859
2-[(6-nitroquinolin-2-yl)-propylamino]ethanol
CID 61425481
2-(2-methylpropoxy)-6-nitroquinoline
CID 155587922
2-chloro-3-(3-chloropropyl)-6-nitroquinoline
CID 71399899
4-chloro-7-nitro-2-propylquinazoline
CID 106584339
2-(4-butylpiperazin-1-yl)-6-nitroquinoline
CID 73265420
N-(3-butoxypropyl)-6-nitroquinolin-2-amine
CID 78894533
6-propan-2-yl-2-propylquinazoline
CID 91323397
3-chloro-2-hexoxy-6-nitroquinoxaline
CID 86080246

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-nitroquinazoline?
The IUPAC name of 2-butyl-6-nitroquinazoline (CID 101015505) is 2-butyl-6-nitroquinazoline.
What is the SMILES notation for 2-butyl-6-nitroquinazoline?
The canonical SMILES for 2-butyl-6-nitroquinazoline is CCCCc1ncc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 2-butyl-6-nitroquinazoline?
The InChIKey is GZCSUCHUGHVQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-3-4-12-13-8-9-7-10(15(16)17)5-6-11(9)14-12/h5-8H,2-4H2,1H3.
What are the key properties of 2-butyl-6-nitroquinazoline?
2-butyl-6-nitroquinazoline has a molecular weight of 231.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-nitroquinazoline is sourced from PubChem (CID 101015505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).