ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate

C11H14N6O4 — CID 168602151

IUPACethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(/N=C(\N)N=C(N)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N6O4/c1-2-21-9(18)6-3-4-7(8(5-6)17(19)20)15-11(14)16-10(12)13/h3-5H,2H2,1H3,(H6,12,13,14,15,16)
InChIKeyJDPGBRGVKUNIQM-UHFFFAOYSA-N
MW294.27 g/mol
LogP-0.01
Rot. Bonds4

About ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate

ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate (PubChem CID 168602151) has the molecular formula C11H14N6O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
PubChem CID168602151
Molecular FormulaC11H14N6O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Nameethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(/N=C(\N)N=C(N)N)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N6O4/c1-2-21-9(18)6-3-4-7(8(5-6)17(19)20)15-11(14)16-10(12)13/h3-5H,2H2,1H3,(H6,12,13,14,15,16)
InChIKeyJDPGBRGVKUNIQM-UHFFFAOYSA-N
XLogP-0.01
TPSA172.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

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CID 43448997
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ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
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CID 3020408
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CID 75412606
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CID 151265368

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate (CID 168602151) is ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate is CCOC(=O)c1ccc(/N=C(\N)N=C(N)N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate?
The InChIKey is JDPGBRGVKUNIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4/c1-2-21-9(18)6-3-4-7(8(5-6)17(19)20)15-11(14)16-10(12)13/h3-5H,2H2,1H3,(H6,12,13,14,15,16).
What are the key properties of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate?
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate has a molecular weight of 294.27 g/mol, XLogP of -0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate is sourced from PubChem (CID 168602151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).