cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid

C6H12N4O2 — CID 11019326

IUPACcis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid
SMILESNC(N)=NC[C@@H]1C[C@@]1(N)C(=O)O
InChIInChI=1S/C6H12N4O2/c7-5(8)10-2-3-1-6(3,9)4(11)12/h3H,1-2,9H2,(H,11,12)(H4,7,8,10)/t3-,6-/m0/s1
InChIKeyUKJXPTCZTCDPQL-DZSWIPIPSA-N
MW172.19 g/mol
LogP-1.94
Rot. Bonds3

About cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid

cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 11019326) has the molecular formula C6H12N4O2 and a molecular weight of 172.19 g/mol. Its IUPAC name is cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID11019326
Molecular FormulaC6H12N4O2
Molecular Weight172.19 g/mol
Exact Mass172.10
IUPAC Namecis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid
SMILESNC(N)=NC[C@@H]1C[C@@]1(N)C(=O)O
InChIInChI=1S/C6H12N4O2/c7-5(8)10-2-3-1-6(3,9)4(11)12/h3H,1-2,9H2,(H,11,12)(H4,7,8,10)/t3-,6-/m0/s1
InChIKeyUKJXPTCZTCDPQL-DZSWIPIPSA-N
XLogP-1.94
TPSA127.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 5-1.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid (CID 11019326) is cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid is NC(N)=NC[C@@H]1C[C@@]1(N)C(=O)O.
What is the InChIKey of cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UKJXPTCZTCDPQL-DZSWIPIPSA-N. The full InChI is InChI=1S/C6H12N4O2/c7-5(8)10-2-3-1-6(3,9)4(11)12/h3H,1-2,9H2,(H,11,12)(H4,7,8,10)/t3-,6-/m0/s1.
What are the key properties of cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid?
cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 172.19 g/mol, XLogP of -1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-amino-2-[(diaminomethylideneamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11019326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).