benzene-1,3-diamine;hydrate

C6H10N2O — CID 133188498

IUPACbenzene-1,3-diamine;hydrate
SMILESNc1cccc(N)c1.O
InChIInChI=1S/C6H8N2.H2O/c7-5-2-1-3-6(8)4-5;/h1-4H,7-8H2;1H2
InChIKeyIUGVOKNDMJRHSG-UHFFFAOYSA-N
MW126.16 g/mol
LogP0.03
Rot. Bonds

About benzene-1,3-diamine;hydrate

benzene-1,3-diamine;hydrate (PubChem CID 133188498) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is benzene-1,3-diamine;hydrate.

Molecular Properties

Compound Namebenzene-1,3-diamine;hydrate
PubChem CID133188498
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Namebenzene-1,3-diamine;hydrate
SMILESNc1cccc(N)c1.O
InChIInChI=1S/C6H8N2.H2O/c7-5-2-1-3-6(8)4-5;/h1-4H,7-8H2;1H2
InChIKeyIUGVOKNDMJRHSG-UHFFFAOYSA-N
XLogP0.03
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-diamine
CID 7935
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
benzene-1,3-diamine;hydron;dichloride
CID 74764421
benzene-1,3-diamine;perchloric acid
CID 71405376
3-phosphanylaniline;hydrate
CID 172853905
benzene-1,3-diamine;naphthalene-1,5-diamine
CID 139435132
CID 23586184
CID 23586184
benzene-1,3-diamine;benzene-1,4-diamine;benzene-1,2,4-triamine
CID 162067267
3-(3-aminophenyl)aniline;sulfane
CID 175159845
CID 141280926
CID 141280926
3-methylaniline
CID 7934

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;hydrate?
The IUPAC name of benzene-1,3-diamine;hydrate (CID 133188498) is benzene-1,3-diamine;hydrate.
What is the SMILES notation for benzene-1,3-diamine;hydrate?
The canonical SMILES for benzene-1,3-diamine;hydrate is Nc1cccc(N)c1.O.
What is the InChIKey of benzene-1,3-diamine;hydrate?
The InChIKey is IUGVOKNDMJRHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.H2O/c7-5-2-1-3-6(8)4-5;/h1-4H,7-8H2;1H2.
What are the key properties of benzene-1,3-diamine;hydrate?
benzene-1,3-diamine;hydrate has a molecular weight of 126.16 g/mol, XLogP of 0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;hydrate is sourced from PubChem (CID 133188498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).