[(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea

C12H12ClN3O — CID 91944584

IUPAC[(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea
SMILESNC(=O)NN=CC1=C(Cl)c2ccccc2CC1
InChIInChI=1S/C12H12ClN3O/c13-11-9(7-15-16-12(14)17)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H3,14,16,17)
InChIKeyJXVDMGZJGOJEFN-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.24
Rot. Bonds2

About [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea

[(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea (PubChem CID 91944584) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea
PubChem CID91944584
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name[(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea
SMILESNC(=O)NN=CC1=C(Cl)c2ccccc2CC1
InChIInChI=1S/C12H12ClN3O/c13-11-9(7-15-16-12(14)17)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H3,14,16,17)
InChIKeyJXVDMGZJGOJEFN-UHFFFAOYSA-N
XLogP2.24
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(Z)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-2-hydroxybenzamide
CID 7338820
5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 118715777
[(10-chloroanthracen-9-yl)methylideneamino]urea
CID 3282620
[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(E)-benzylideneamino]urea
CID 6861419
[(Z)-(4-chlorophenyl)methylideneamino]urea
CID 6079769
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]urea
CID 5412189
2-chloro-N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]benzamide
CID 6536301
2-(1-chloro-3,4-dihydronaphthalen-2-yl)-N'-hydroxyethanimidamide
CID 14819337
N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine
CID 135665909
4-amino-N-[(Z)-2,3-dihydroinden-1-ylideneamino]benzamide
CID 6520422

Frequently Asked Questions

What is the IUPAC name of [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea?
The IUPAC name of [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea (CID 91944584) is [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea.
What is the SMILES notation for [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea?
The canonical SMILES for [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea is NC(=O)NN=CC1=C(Cl)c2ccccc2CC1.
What is the InChIKey of [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea?
The InChIKey is JXVDMGZJGOJEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-11-9(7-15-16-12(14)17)6-5-8-3-1-2-4-10(8)11/h1-4,7H,5-6H2,(H3,14,16,17).
What are the key properties of [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea?
[(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea has a molecular weight of 249.70 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]urea is sourced from PubChem (CID 91944584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).