4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde

C17H13ClN2O2 — CID 20528394

IUPAC4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
SMILESCN1C(=O)CN=C(c2ccc(C=O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H13ClN2O2/c1-20-15-7-6-13(18)8-14(15)17(19-9-16(20)22)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3
InChIKeyFUPIAHWNGJJKKK-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.97
Rot. Bonds2

About 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde

4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde (PubChem CID 20528394) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde.

Molecular Properties

Compound Name4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
PubChem CID20528394
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
SMILESCN1C(=O)CN=C(c2ccc(C=O)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H13ClN2O2/c1-20-15-7-6-13(18)8-14(15)17(19-9-16(20)22)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3
InChIKeyFUPIAHWNGJJKKK-UHFFFAOYSA-N
XLogP2.97
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
The IUPAC name of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde (CID 20528394) is 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde.
What is the SMILES notation for 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
The canonical SMILES for 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde is CN1C(=O)CN=C(c2ccc(C=O)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
The InChIKey is FUPIAHWNGJJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-20-15-7-6-13(18)8-14(15)17(19-9-16(20)22)12-4-2-11(10-21)3-5-12/h2-8,10H,9H2,1H3.
What are the key properties of 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde?
4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde has a molecular weight of 312.76 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde is sourced from PubChem (CID 20528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).