4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol

C11H10F3N3O4 — CID 42598983

IUPAC4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
SMILESCOC1=Nc2cc([N+](=O)[O-])ccc2NC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H10F3N3O4/c1-21-9-5-10(18,11(12,13)14)16-7-3-2-6(17(19)20)4-8(7)15-9/h2-4,16,18H,5H2,1H3
InChIKeyGOPMWFDPWRUNNS-UHFFFAOYSA-N
MW305.21 g/mol
LogP2.34
Rot. Bonds1

About 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol

4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol (PubChem CID 42598983) has the molecular formula C11H10F3N3O4 and a molecular weight of 305.21 g/mol. Its IUPAC name is 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol.

Molecular Properties

Compound Name4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
PubChem CID42598983
Molecular FormulaC11H10F3N3O4
Molecular Weight305.21 g/mol
Exact Mass305.06
IUPAC Name4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
SMILESCOC1=Nc2cc([N+](=O)[O-])ccc2NC(O)(C(F)(F)F)C1
InChIInChI=1S/C11H10F3N3O4/c1-21-9-5-10(18,11(12,13)14)16-7-3-2-6(17(19)20)4-8(7)15-9/h2-4,16,18H,5H2,1H3
InChIKeyGOPMWFDPWRUNNS-UHFFFAOYSA-N
XLogP2.34
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.34
H-Bond Donors ≤ 52
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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Related Compounds

4-Methoxy-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
CID 42598748
4-Methoxy-8-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
CID 42598980
4-(2,4-Dinitroanilino)-1,1,1-trifluorobutan-2-ol
CID 53614521
(2S)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol
CID 95338448
(2R)-4-(2,4-dinitroanilino)-1,1,1-trifluorobutan-2-ol
CID 95338449
(2R)-4-methoxy-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
CID 102089657
3-(2,4-Dinitroanilino)-2,2-difluoropropan-1-ol
CID 104858610
3-(2-Amino-4-nitroanilino)-2,2-difluoropropan-1-ol
CID 106167254

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The IUPAC name of 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol (CID 42598983) is 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol.
What is the SMILES notation for 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The canonical SMILES for 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol is COC1=Nc2cc([N+](=O)[O-])ccc2NC(O)(C(F)(F)F)C1.
What is the InChIKey of 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
The InChIKey is GOPMWFDPWRUNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O4/c1-21-9-5-10(18,11(12,13)14)16-7-3-2-6(17(19)20)4-8(7)15-9/h2-4,16,18H,5H2,1H3.
What are the key properties of 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol?
4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol has a molecular weight of 305.21 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-nitro-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol is sourced from PubChem (CID 42598983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).