1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea

C12H13N3O3 — CID 126549731

IUPAC1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C)C)cc1N=O
InChIInChI=1S/C12H13N3O3/c1-4-7-18-11-6-5-9(8-10(11)14-17)13-12(16)15(2)3/h1,5-6,8H,7H2,2-3H3,(H,13,16)
InChIKeyUFKLJQBIUYTPRC-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.19
Rot. Bonds4

About 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea

1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea (PubChem CID 126549731) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea
PubChem CID126549731
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea
SMILESC#CCOc1ccc(NC(=O)N(C)C)cc1N=O
InChIInChI=1S/C12H13N3O3/c1-4-7-18-11-6-5-9(8-10(11)14-17)13-12(16)15(2)3/h1,5-6,8H,7H2,2-3H3,(H,13,16)
InChIKeyUFKLJQBIUYTPRC-UHFFFAOYSA-N
XLogP2.19
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethyl-3-[4-(3-prop-2-ynoxyphenoxy)phenyl]urea
CID 20507025
benzene;1,1-dimethyl-3-[4-(prop-2-ynoxymethoxy)phenyl]urea;hexane
CID 88791171
3-(3-chloro-4-ethoxyphenyl)-1,1-dimethylurea
CID 19834572
[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
CID 88834767
1-(4-chloro-3-prop-2-ynoxyphenyl)-3-methylurea
CID 118123567
3-(4-amino-3-methoxyphenyl)-1,1-dimethylurea
CID 79154526
1,3-bis[(Z)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]urea
CID 6105690
1-ethenyl-1-(methyliminomethyl)-3-(4-prop-2-ynoxyphenyl)urea
CID 144819633
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]urea
CID 168533701
4-[(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7369465
N-(3-methoxyphenyl)-N'-[(E)-(2-prop-2-ynoxyphenyl)methylideneamino]oxamide
CID 51061271
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea?
The IUPAC name of 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea (CID 126549731) is 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea?
The canonical SMILES for 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea is C#CCOc1ccc(NC(=O)N(C)C)cc1N=O.
What is the InChIKey of 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea?
The InChIKey is UFKLJQBIUYTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-4-7-18-11-6-5-9(8-10(11)14-17)13-12(16)15(2)3/h1,5-6,8H,7H2,2-3H3,(H,13,16).
What are the key properties of 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea?
1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea has a molecular weight of 247.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(3-nitroso-4-prop-2-ynoxyphenyl)urea is sourced from PubChem (CID 126549731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).