7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde

C10H9N3O4 — CID 175207421

IUPAC7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C=O)N=CN2
InChIInChI=1S/C10H9N3O4/c1-17-10-3-7-6(2-9(10)13(15)16)8(4-14)12-5-11-7/h2-5,8H,1H3,(H,11,12)
InChIKeyBEWVNMGRSBNXDL-UHFFFAOYSA-N
MW235.20 g/mol
LogP1.30
Rot. Bonds3

About 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde

7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde (PubChem CID 175207421) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde.

Molecular Properties

Compound Name7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde
PubChem CID175207421
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C=O)N=CN2
InChIInChI=1S/C10H9N3O4/c1-17-10-3-7-6(2-9(10)13(15)16)8(4-14)12-5-11-7/h2-5,8H,1H3,(H,11,12)
InChIKeyBEWVNMGRSBNXDL-UHFFFAOYSA-N
XLogP1.30
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-nitro-1,4-dihydroquinazolin-4-amine
CID 142750756
5-methoxy-1-(methoxymethyl)-6-nitro-2,3-dihydro-1H-isoindole
CID 177239539
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
7-methoxy-4-methylidene-6-nitro-3H-quinazoline
CID 68603580
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
1-ethenyl-2,5-dimethoxy-4-nitrobenzene
CID 54152856
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-(4,5-dimethoxy-2-nitrophenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 17312554
N-(5-methoxy-2-methyl-4-nitrophenyl)formamide
CID 168654239

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde?
The IUPAC name of 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde (CID 175207421) is 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde.
What is the SMILES notation for 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde?
The canonical SMILES for 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde is COc1cc2c(cc1[N+](=O)[O-])C(C=O)N=CN2.
What is the InChIKey of 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde?
The InChIKey is BEWVNMGRSBNXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-17-10-3-7-6(2-9(10)13(15)16)8(4-14)12-5-11-7/h2-5,8H,1H3,(H,11,12).
What are the key properties of 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde?
7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde has a molecular weight of 235.20 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-nitro-1,4-dihydroquinazoline-4-carbaldehyde is sourced from PubChem (CID 175207421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).