6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid

C7H9N3O4 — CID 67781453

IUPAC6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(N)C=CC([N+](=O)[O-])=CC1C(=O)O
InChIInChI=1S/C7H9N3O4/c8-7(9)2-1-4(10(13)14)3-5(7)6(11)12/h1-3,5H,8-9H2,(H,11,12)
InChIKeyBMKDSJCBAPMQKC-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.97
Rot. Bonds2

About 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid

6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67781453) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67781453
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(N)C=CC([N+](=O)[O-])=CC1C(=O)O
InChIInChI=1S/C7H9N3O4/c8-7(9)2-1-4(10(13)14)3-5(7)6(11)12/h1-3,5H,8-9H2,(H,11,12)
InChIKeyBMKDSJCBAPMQKC-UHFFFAOYSA-N
XLogP-0.97
TPSA132.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 67781453) is 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid is NC1(N)C=CC([N+](=O)[O-])=CC1C(=O)O.
What is the InChIKey of 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BMKDSJCBAPMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c8-7(9)2-1-4(10(13)14)3-5(7)6(11)12/h1-3,5H,8-9H2,(H,11,12).
What are the key properties of 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid?
6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 199.17 g/mol, XLogP of -0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diamino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67781453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).