3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one

C15H17N3O4 — CID 47556352

IUPAC3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CC1(O)CCCCC1
InChIInChI=1S/C15H17N3O4/c19-14-12-8-11(18(21)22)4-5-13(12)16-10-17(14)9-15(20)6-2-1-3-7-15/h4-5,8,10,20H,1-3,6-7,9H2
InChIKeyYKKHYGUFAGUPHP-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.00
Rot. Bonds3

About 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one

3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one (PubChem CID 47556352) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
PubChem CID47556352
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2ncn1CC1(O)CCCCC1
InChIInChI=1S/C15H17N3O4/c19-14-12-8-11(18(21)22)4-5-13(12)16-10-17(14)9-15(20)6-2-1-3-7-15/h4-5,8,10,20H,1-3,6-7,9H2
InChIKeyYKKHYGUFAGUPHP-UHFFFAOYSA-N
XLogP2.00
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.00
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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Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
3-[(2S)-3-cyclopentyl-2-hydroxypropyl]-6-nitroquinazolin-4-one
CID 99792512
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7227422
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one (CID 47556352) is 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one is O=c1c2cc([N+](=O)[O-])ccc2ncn1CC1(O)CCCCC1.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is YKKHYGUFAGUPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-14-12-8-11(18(21)22)4-5-13(12)16-10-17(14)9-15(20)6-2-1-3-7-15/h4-5,8,10,20H,1-3,6-7,9H2.
What are the key properties of 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one?
3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 303.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 47556352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).