5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C15H9ClN4O5 — CID 2835734

IUPAC5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2cc([N+](=O)[O-])ccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H9ClN4O5/c16-12-3-1-8(19(22)23)5-10(12)15-11-6-9(20(24)25)2-4-13(11)18-14(21)7-17-15/h1-6H,7H2,(H,18,21)
InChIKeyRUBWZOGBNBSYPE-UHFFFAOYSA-N
MW360.71 g/mol
LogP2.95
Rot. Bonds3

About 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 2835734) has the molecular formula C15H9ClN4O5 and a molecular weight of 360.71 g/mol. Its IUPAC name is 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID2835734
Molecular FormulaC15H9ClN4O5
Molecular Weight360.71 g/mol
Exact Mass360.03
IUPAC Name5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1CN=C(c2cc([N+](=O)[O-])ccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C15H9ClN4O5/c16-12-3-1-8(19(22)23)5-10(12)15-11-6-9(20(24)25)2-4-13(11)18-14(21)7-17-15/h1-6H,7H2,(H,18,21)
InChIKeyRUBWZOGBNBSYPE-UHFFFAOYSA-N
XLogP2.95
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 2835734) is 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1CN=C(c2cc([N+](=O)[O-])ccc2Cl)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is RUBWZOGBNBSYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4O5/c16-12-3-1-8(19(22)23)5-10(12)15-11-6-9(20(24)25)2-4-13(11)18-14(21)7-17-15/h1-6H,7H2,(H,18,21).
What are the key properties of 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 360.71 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-nitrophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2835734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).