CID 175722071

C12H17N5NaO — CID 175722071

IUPAC—
SMILESCCCCC(O)c1ccc(N)cc1-c1nn[nH]n1.[Na]
InChIInChI=1S/C12H17N5O.Na/c1-2-3-4-11(18)9-6-5-8(13)7-10(9)12-14-16-17-15-12;/h5-7,11,18H,2-4,13H2,1H3,(H,14,15,16,17);
InChIKeyBZFMTLFOPVOAEB-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.29
Rot. Bonds5

About CID 175722071

CID 175722071 (PubChem CID 175722071) has the molecular formula C12H17N5NaO and a molecular weight of 270.29 g/mol.

Molecular Properties

Compound NameCID 175722071
PubChem CID175722071
Molecular FormulaC12H17N5NaO
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name—
SMILESCCCCC(O)c1ccc(N)cc1-c1nn[nH]n1.[Na]
InChIInChI=1S/C12H17N5O.Na/c1-2-3-4-11(18)9-6-5-8(13)7-10(9)12-14-16-17-15-12;/h5-7,11,18H,2-4,13H2,1H3,(H,14,15,16,17);
InChIKeyBZFMTLFOPVOAEB-UHFFFAOYSA-N
XLogP1.29
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175722071?
The IUPAC name of CID 175722071 (CID 175722071) is not available.
What is the SMILES notation for CID 175722071?
The canonical SMILES for CID 175722071 is CCCCC(O)c1ccc(N)cc1-c1nn[nH]n1.[Na].
What is the InChIKey of CID 175722071?
The InChIKey is BZFMTLFOPVOAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O.Na/c1-2-3-4-11(18)9-6-5-8(13)7-10(9)12-14-16-17-15-12;/h5-7,11,18H,2-4,13H2,1H3,(H,14,15,16,17);.
What are the key properties of CID 175722071?
CID 175722071 has a molecular weight of 270.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175722071 is sourced from PubChem (CID 175722071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).