3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine

C11H13N3O2 — CID 135526954

IUPAC3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCC1=NC(C)CNc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2/c1-7-6-12-11-9(8(2)13-7)4-3-5-10(11)14(15)16/h3-5,7,12H,6H2,1-2H3
InChIKeyBERAHBKJJNTPJD-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.22
Rot. Bonds1

About 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine

3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine (PubChem CID 135526954) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine
PubChem CID135526954
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine
SMILESCC1=NC(C)CNc2c1cccc2[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2/c1-7-6-12-11-9(8(2)13-7)4-3-5-10(11)14(15)16/h3-5,7,12H,6H2,1-2H3
InChIKeyBERAHBKJJNTPJD-UHFFFAOYSA-N
XLogP2.22
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,3-dimethyl-8-nitro-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 137187505
(3S)-7-nitro-3-propan-2-yl-2,3-dihydro-1H-indole
CID 124680905
(2S,3S)-2,3-dimethyl-9-nitro-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10376769
ethane;2-(2-nitrophenyl)-1,3-oxazole
CID 91192753
2-bromo-7-nitro-2,3-dihydro-1H-indole
CID 18519584
(5-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
CID 83820748
2,3,4-trimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 59946266
2-chloro-7-nitro-2,3-dihydro-1H-indole
CID 86253542
3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
8-nitro-1,2-dihydroquinoline
CID 11008448
2-(2-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 10877953
3-methyl-4-(2-nitrophenyl)pyridine
CID 603571

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine?
The IUPAC name of 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine (CID 135526954) is 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine?
The canonical SMILES for 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine is CC1=NC(C)CNc2c1cccc2[N+](=O)[O-].
What is the InChIKey of 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine?
The InChIKey is BERAHBKJJNTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7-6-12-11-9(8(2)13-7)4-3-5-10(11)14(15)16/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine?
3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine has a molecular weight of 219.24 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-9-nitro-2,3-dihydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 135526954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).