4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol

C12H15ClN2O4 — CID 111579386

IUPAC4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(CNCC2(CO)CC2)c1O
InChIInChI=1S/C12H15ClN2O4/c13-9-3-8(11(17)10(4-9)15(18)19)5-14-6-12(7-16)1-2-12/h3-4,14,16-17H,1-2,5-7H2
InChIKeyFBQRAPLRTDTIET-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.82
Rot. Bonds6

About 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol

4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol (PubChem CID 111579386) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
PubChem CID111579386
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(CNCC2(CO)CC2)c1O
InChIInChI=1S/C12H15ClN2O4/c13-9-3-8(11(17)10(4-9)15(18)19)5-14-6-12(7-16)1-2-12/h3-4,14,16-17H,1-2,5-7H2
InChIKeyFBQRAPLRTDTIET-UHFFFAOYSA-N
XLogP1.82
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

[1-[[(5-chloro-2-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479404
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
[1-[[(4-chloro-3-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479604
[1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
CID 111104738
[1-[[(5-fluoro-2-nitrophenyl)methylamino]methyl]cyclohexyl]methanol
CID 103966376
4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
[1-[[(2-bromo-4-nitrophenyl)methylamino]methyl]cyclopentyl]methanol
CID 115359594
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
CID 115454532

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol (CID 111579386) is 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(CNCC2(CO)CC2)c1O.
What is the InChIKey of 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol?
The InChIKey is FBQRAPLRTDTIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-9-3-8(11(17)10(4-9)15(18)19)5-14-6-12(7-16)1-2-12/h3-4,14,16-17H,1-2,5-7H2.
What are the key properties of 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol?
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol has a molecular weight of 286.71 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol is sourced from PubChem (CID 111579386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).