(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

C16H19ClN4O5 — CID 139678443

IUPAC(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1COCC1CN1CCN(C(=O)Oc2cccc(Cl)c2)C1=N[N+](=O)[O-]
InChIInChI=1S/C16H19ClN4O5/c1-11-9-25-10-12(11)8-19-5-6-20(15(19)18-21(23)24)16(22)26-14-4-2-3-13(17)7-14/h2-4,7,11-12H,5-6,8-10H2,1H3
InChIKeyYVHQRVHIHXJVCB-UHFFFAOYSA-N
MW382.80 g/mol
LogP2.29
Rot. Bonds4

About (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (PubChem CID 139678443) has the molecular formula C16H19ClN4O5 and a molecular weight of 382.80 g/mol. Its IUPAC name is (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
PubChem CID139678443
Molecular FormulaC16H19ClN4O5
Molecular Weight382.80 g/mol
Exact Mass382.10
IUPAC Name(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1COCC1CN1CCN(C(=O)Oc2cccc(Cl)c2)C1=N[N+](=O)[O-]
InChIInChI=1S/C16H19ClN4O5/c1-11-9-25-10-12(11)8-19-5-6-20(15(19)18-21(23)24)16(22)26-14-4-2-3-13(17)7-14/h2-4,7,11-12H,5-6,8-10H2,1H3
InChIKeyYVHQRVHIHXJVCB-UHFFFAOYSA-N
XLogP2.29
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678475
phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678769
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678614
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]imidazolidin-2-ylidene]nitramide
CID 139678604
N-[1-[(4-methyloxolan-3-yl)methyl]-3-(1-propan-2-yloxypropyl)imidazolidin-2-ylidene]nitramide
CID 139678677
N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678547
N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678686
1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
CID 116819510
N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678509
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678258

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The IUPAC name of (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (CID 139678443) is (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The canonical SMILES for (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is CC1COCC1CN1CCN(C(=O)Oc2cccc(Cl)c2)C1=N[N+](=O)[O-].
What is the InChIKey of (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The InChIKey is YVHQRVHIHXJVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O5/c1-11-9-25-10-12(11)8-19-5-6-20(15(19)18-21(23)24)16(22)26-14-4-2-3-13(17)7-14/h2-4,7,11-12H,5-6,8-10H2,1H3.
What are the key properties of (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
(3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate has a molecular weight of 382.80 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is sourced from PubChem (CID 139678443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).