(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine

C12H11N3O4 — CID 124639754

IUPAC(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC=C[C@H]1Nc1ccccc1
InChIInChI=1S/C12H11N3O4/c16-14(17)12(15(18)19)9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,11,13H/t11-/m1/s1
InChIKeyFZMBOCDHDMRTTD-LLVKDONJSA-N
MW261.24 g/mol
LogP1.84
Rot. Bonds4

About (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine

(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine (PubChem CID 124639754) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine
PubChem CID124639754
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine
SMILESO=[N+]([O-])C1([N+](=O)[O-])C=CC=C[C@H]1Nc1ccccc1
InChIInChI=1S/C12H11N3O4/c16-14(17)12(15(18)19)9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,11,13H/t11-/m1/s1
InChIKeyFZMBOCDHDMRTTD-LLVKDONJSA-N
XLogP1.84
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-phenyl-1-propan-2-ylcyclohexa-3,5-diene-1,2-diamine
CID 172709341
λ2-plumbane;N-phenylnitramide
CID 174797622
2-cyclohexyl-2-(6,6-dinitrocyclohexa-2,4-dien-1-yl)oxy-1-phenylethanone
CID 139941577
4-anilino-6-(4-nitroanilino)-1,3,5-triazinan-2-one
CID 78295164
2-nitro-2-[(E)-2-phenylethenyl]-1H-pyridine
CID 70570621
4-anilino-5,5-dimethylcyclohex-2-en-1-one
CID 102226489
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
2,2,4,4-tetramethyl-1-N,3-N-diphenylcyclobutane-1,3-diamine
CID 518954
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
6-anilinooxy-6-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 140987286
3-anilino-3H-pyridin-2-one
CID 91536770

Frequently Asked Questions

What is the IUPAC name of (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine?
The IUPAC name of (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine (CID 124639754) is (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine is O=[N+]([O-])C1([N+](=O)[O-])C=CC=C[C@H]1Nc1ccccc1.
What is the InChIKey of (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine?
The InChIKey is FZMBOCDHDMRTTD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11N3O4/c16-14(17)12(15(18)19)9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,11,13H/t11-/m1/s1.
What are the key properties of (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine?
(1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine has a molecular weight of 261.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 124639754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).