[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate

C10H11ClN2O3 — CID 101035806

IUPAC[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate
SMILESCC(=O)OC(c1ccc(Cl)cc1)N(C)N=O
InChIInChI=1S/C10H11ClN2O3/c1-7(14)16-10(13(2)12-15)8-3-5-9(11)6-4-8/h3-6,10H,1-2H3
InChIKeyWSXVLGYUMQDGDN-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.51
Rot. Bonds4

About [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate

[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate (PubChem CID 101035806) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate.

Molecular Properties

Compound Name[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate
PubChem CID101035806
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate
SMILESCC(=O)OC(c1ccc(Cl)cc1)N(C)N=O
InChIInChI=1S/C10H11ClN2O3/c1-7(14)16-10(13(2)12-15)8-3-5-9(11)6-4-8/h3-6,10H,1-2H3
InChIKeyWSXVLGYUMQDGDN-UHFFFAOYSA-N
XLogP2.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
[1-(4-chlorophenyl)-2-(diaminomethylideneamino)ethyl] acetate
CID 139620384
[1-(4-chlorophenyl)-2-nitropropyl] acetate
CID 11043413
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
1-(4-chlorophenyl)-1-sulfanylpropan-2-one
CID 163571733
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
[(3R,4S)-3,4-diacetyloxy-4-(4-chlorophenyl)-2-oxobutyl] acetate
CID 25228257
1-(4-chlorophenyl)ethyl 3-aminobut-2-enoate
CID 71397056

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate?
The IUPAC name of [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate (CID 101035806) is [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate.
What is the SMILES notation for [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate?
The canonical SMILES for [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate is CC(=O)OC(c1ccc(Cl)cc1)N(C)N=O.
What is the InChIKey of [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate?
The InChIKey is WSXVLGYUMQDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-7(14)16-10(13(2)12-15)8-3-5-9(11)6-4-8/h3-6,10H,1-2H3.
What are the key properties of [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate?
[(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate has a molecular weight of 242.66 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-[methyl(nitroso)amino]methyl] acetate is sourced from PubChem (CID 101035806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).