2-nitrocyclohexane-1,1-diamine

C6H13N3O2 — CID 141413299

IUPAC2-nitrocyclohexane-1,1-diamine
SMILESNC1(N)CCCCC1[N+](=O)[O-]
InChIInChI=1S/C6H13N3O2/c7-6(8)4-2-1-3-5(6)9(10)11/h5H,1-4,7-8H2
InChIKeyVYMACFACDWYXRG-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.18
Rot. Bonds1

About 2-nitrocyclohexane-1,1-diamine

2-nitrocyclohexane-1,1-diamine (PubChem CID 141413299) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-nitrocyclohexane-1,1-diamine.

Molecular Properties

Compound Name2-nitrocyclohexane-1,1-diamine
PubChem CID141413299
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name2-nitrocyclohexane-1,1-diamine
SMILESNC1(N)CCCCC1[N+](=O)[O-]
InChIInChI=1S/C6H13N3O2/c7-6(8)4-2-1-3-5(6)9(10)11/h5H,1-4,7-8H2
InChIKeyVYMACFACDWYXRG-UHFFFAOYSA-N
XLogP-0.18
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(3aR,7aS)-3-nitro-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
CID 135037160
(4aR,8aS)-8a-methyl-4-nitro-1,2,3,4,5,6,7,8-octahydronaphthalen-4a-ol
CID 134863664
2-iodocyclohexane-1,1-diamine
CID 67664007
1,2-dinitrocyclohexane
CID 19756713
4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one
CID 544211
5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol
CID 559734
4-hydroxyimino-6-nitro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide
CID 139615033
2-prop-2-enylsulfonylcyclohexane-1,1-diamine
CID 174720397
(3aR,7aR)-2-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 10797214
2-methoxycyclohexane-1,1-diamine
CID 22418278
2-prop-2-enylcyclohexane-1,1-diamine
CID 175214314
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;nitric acid
CID 20519095

Frequently Asked Questions

What is the IUPAC name of 2-nitrocyclohexane-1,1-diamine?
The IUPAC name of 2-nitrocyclohexane-1,1-diamine (CID 141413299) is 2-nitrocyclohexane-1,1-diamine.
What is the SMILES notation for 2-nitrocyclohexane-1,1-diamine?
The canonical SMILES for 2-nitrocyclohexane-1,1-diamine is NC1(N)CCCCC1[N+](=O)[O-].
What is the InChIKey of 2-nitrocyclohexane-1,1-diamine?
The InChIKey is VYMACFACDWYXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c7-6(8)4-2-1-3-5(6)9(10)11/h5H,1-4,7-8H2.
What are the key properties of 2-nitrocyclohexane-1,1-diamine?
2-nitrocyclohexane-1,1-diamine has a molecular weight of 159.19 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrocyclohexane-1,1-diamine is sourced from PubChem (CID 141413299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).