1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile

C11H10ClN3O3 — CID 161375435

IUPAC1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(COc2cc(N)c([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C11H10ClN3O3/c12-7-3-9(15(16)17)8(14)4-10(7)18-6-11(5-13)1-2-11/h3-4H,1-2,6,14H2
InChIKeyVRABHMSHCRUYSQ-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.51
Rot. Bonds4

About 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile

1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile (PubChem CID 161375435) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile
PubChem CID161375435
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(COc2cc(N)c([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C11H10ClN3O3/c12-7-3-9(15(16)17)8(14)4-10(7)18-6-11(5-13)1-2-11/h3-4H,1-2,6,14H2
InChIKeyVRABHMSHCRUYSQ-UHFFFAOYSA-N
XLogP2.51
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
CID 147350893
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-2-methyloxirane
CID 107499464
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
5-(5-azaspiro[2.4]heptan-5-yl)-4-chloro-2-nitroaniline
CID 67958543
6-[(1-cyanocyclopropyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 170427998
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390504
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389724
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
1-chloro-2-(cyclopropylmethoxy)-4-fluoro-5-nitrobenzene
CID 170769064

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile (CID 161375435) is 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile is N#CC1(COc2cc(N)c([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile?
The InChIKey is VRABHMSHCRUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c12-7-3-9(15(16)17)8(14)4-10(7)18-6-11(5-13)1-2-11/h3-4H,1-2,6,14H2.
What are the key properties of 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile?
1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile has a molecular weight of 267.67 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-chloro-4-nitrophenoxy)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 161375435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).