6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile

C7H6N4O4 — CID 151504306

IUPAC6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1N
InChIInChI=1S/C7H6N4O4/c8-4-7(11(14)15)3-5(10(12)13)1-2-6(7)9/h1-3,6H,9H2
InChIKeyPRCASRCSNGOBTE-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.42
Rot. Bonds2

About 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile

6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 151504306) has the molecular formula C7H6N4O4 and a molecular weight of 210.15 g/mol. Its IUPAC name is 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
PubChem CID151504306
Molecular FormulaC7H6N4O4
Molecular Weight210.15 g/mol
Exact Mass210.04
IUPAC Name6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1N
InChIInChI=1S/C7H6N4O4/c8-4-7(11(14)15)3-5(10(12)13)1-2-6(7)9/h1-3,6H,9H2
InChIKeyPRCASRCSNGOBTE-UHFFFAOYSA-N
XLogP-0.42
TPSA136.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.42
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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Related Compounds

(1Z)-1-(6-amino-3-nitrocyclohexa-2,4-dien-1-ylidene)ethanethiol
CID 90464373
3,6-dinitrocyclohexa-2,4-diene-1,1-disulfonic acid;formic acid
CID 160673050
2-chloro-1-[1-chloro-6-[6-chloro-6-(2-chloro-4-nitrophenyl)-4-nitrocyclohexa-2,4-dien-1-yl]sulfanyl-3-nitrocyclohexa-2,4-dien-1-yl]-4-nitrobenzene
CID 150180566
6-methyl-4-nitro-6-[oxido(oxo)(15N)(15N)azaniumyl]cyclohexa-2,4-dien-1-one
CID 10465353
6-nitro-3aH-benzotriazole
CID 53400542
1,3,5-trinitro-7-thiabicyclo[4.1.0]hepta-2,4-diene
CID 150593563
1-methyl-4-nitrocyclohexa-2,4-diene-1,2-dicarbonitrile
CID 163566117
7-nitro-4aH-quinolin-2-one
CID 74029554
(3aR,6aR)-3,6-diamino-2,5-dinitro-1,4-dihydropentalene-3a,6a-dicarbonitrile
CID 7046768
6-methoxy-6-nitrocyclohexa-2,4-dien-1-amine
CID 142652199
6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
CID 87130256
5-chloro-2-nitro-1H-pyridine-2-carbonitrile
CID 69184083

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile (CID 151504306) is 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile is N#CC1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1N.
What is the InChIKey of 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PRCASRCSNGOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O4/c8-4-7(11(14)15)3-5(10(12)13)1-2-6(7)9/h1-3,6H,9H2.
What are the key properties of 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile?
6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 210.15 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dinitrocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 151504306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).