4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

C14H12ClN3O3 — CID 63190998

IUPAC4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=[N+]([O-])c1ccc(Cl)nc1N1CCOc2ccccc2C1
InChIInChI=1S/C14H12ClN3O3/c15-13-6-5-11(18(19)20)14(16-13)17-7-8-21-12-4-2-1-3-10(12)9-17/h1-6H,7-9H2
InChIKeyKCRPGSZHUKAPOL-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.04
Rot. Bonds2

About 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 63190998) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID63190998
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=[N+]([O-])c1ccc(Cl)nc1N1CCOc2ccccc2C1
InChIInChI=1S/C14H12ClN3O3/c15-13-6-5-11(18(19)20)14(16-13)17-7-8-21-12-4-2-1-3-10(12)9-17/h1-6H,7-9H2
InChIKeyKCRPGSZHUKAPOL-UHFFFAOYSA-N
XLogP3.04
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 63190998) is 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is O=[N+]([O-])c1ccc(Cl)nc1N1CCOc2ccccc2C1.
What is the InChIKey of 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is KCRPGSZHUKAPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-13-6-5-11(18(19)20)14(16-13)17-7-8-21-12-4-2-1-3-10(12)9-17/h1-6H,7-9H2.
What are the key properties of 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 305.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-nitro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 63190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).