2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid

C11H13N9O2 — CID 168606054

IUPAC2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid
SMILESNC(N)=N/C(N)=N/c1cccc(-c2nnn(CC(=O)O)n2)c1
InChIInChI=1S/C11H13N9O2/c12-10(13)16-11(14)15-7-3-1-2-6(4-7)9-17-19-20(18-9)5-8(21)22/h1-4H,5H2,(H,21,22)(H6,12,13,14,15,16)
InChIKeyIEHWCRYOTOWKBR-UHFFFAOYSA-N
MW303.29 g/mol
LogP-1.36
Rot. Bonds4

About 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid

2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid (PubChem CID 168606054) has the molecular formula C11H13N9O2 and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid
PubChem CID168606054
Molecular FormulaC11H13N9O2
Molecular Weight303.29 g/mol
Exact Mass303.12
IUPAC Name2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid
SMILESNC(N)=N/C(N)=N/c1cccc(-c2nnn(CC(=O)O)n2)c1
InChIInChI=1S/C11H13N9O2/c12-10(13)16-11(14)15-7-3-1-2-6(4-7)9-17-19-20(18-9)5-8(21)22/h1-4H,5H2,(H,21,22)(H6,12,13,14,15,16)
InChIKeyIEHWCRYOTOWKBR-UHFFFAOYSA-N
XLogP-1.36
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
2-[5-(3-azidophenyl)tetrazol-2-yl]acetic acid
CID 169326686
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
2-[5-[3-[(2-cyanoacetyl)amino]phenyl]tetrazol-2-yl]acetic acid
CID 168524333
2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid
CID 144719815
1-(3-fluorophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]ethanone
CID 8676792
ethyl 2-[5-[3-(bromomethyl)phenyl]tetrazol-2-yl]acetate
CID 139661345
3-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119221158
1-(diaminomethylidene)-2-[3-(3,4-dimethoxybenzoyl)phenyl]guanidine
CID 168605457
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7490847

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid (CID 168606054) is 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid is NC(N)=N/C(N)=N/c1cccc(-c2nnn(CC(=O)O)n2)c1.
What is the InChIKey of 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid?
The InChIKey is IEHWCRYOTOWKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N9O2/c12-10(13)16-11(14)15-7-3-1-2-6(4-7)9-17-19-20(18-9)5-8(21)22/h1-4H,5H2,(H,21,22)(H6,12,13,14,15,16).
What are the key properties of 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid?
2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid has a molecular weight of 303.29 g/mol, XLogP of -1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 168606054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).