2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one

C19H19N5O5 — CID 135800428

IUPAC2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc2ccccc2c1=O
InChIInChI=1S/C19H19N5O5/c1-29-10-4-9-23-18(26)15-5-2-3-6-16(15)21-19(23)22-20-12-13-11-14(24(27)28)7-8-17(13)25/h2-3,5-8,11-12,25H,4,9-10H2,1H3,(H,21,22)/b20-12+
InChIKeyXLCXWONIRKCBMX-UDWIEESQSA-N
MW397.39 g/mol
LogP2.49
Rot. Bonds8

About 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one

2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one (PubChem CID 135800428) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
PubChem CID135800428
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
SMILESCOCCCn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc2ccccc2c1=O
InChIInChI=1S/C19H19N5O5/c1-29-10-4-9-23-18(26)15-5-2-3-6-16(15)21-19(23)22-20-12-13-11-14(24(27)28)7-8-17(13)25/h2-3,5-8,11-12,25H,4,9-10H2,1H3,(H,21,22)/b20-12+
InChIKeyXLCXWONIRKCBMX-UDWIEESQSA-N
XLogP2.49
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one (CID 135800428) is 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one is COCCCn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
The InChIKey is XLCXWONIRKCBMX-UDWIEESQSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-29-10-4-9-23-18(26)15-5-2-3-6-16(15)21-19(23)22-20-12-13-11-14(24(27)28)7-8-17(13)25/h2-3,5-8,11-12,25H,4,9-10H2,1H3,(H,21,22)/b20-12+.
What are the key properties of 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one?
2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one has a molecular weight of 397.39 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one is sourced from PubChem (CID 135800428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).