methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate

C13H12N2O3 — CID 135588910

IUPACmethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C13H12N2O3/c1-18-13(17)15-14-8-11-10-5-3-2-4-9(10)6-7-12(11)16/h2-8,16H,1H3,(H,15,17)/b14-8+
InChIKeyKJJYUDAIVVWNPD-RIYZIHGNSA-N
MW244.25 g/mol
LogP2.24
Rot. Bonds2

About methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate

methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate (PubChem CID 135588910) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
PubChem CID135588910
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C13H12N2O3/c1-18-13(17)15-14-8-11-10-5-3-2-4-9(10)6-7-12(11)16/h2-8,16H,1H3,(H,15,17)/b14-8+
InChIKeyKJJYUDAIVVWNPD-RIYZIHGNSA-N
XLogP2.24
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 2692498
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 135491092
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]oxamide
CID 2643236
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 136750606
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-propan-2-yloxamide
CID 136764623
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]undecanamide
CID 135738478

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate (CID 135588910) is methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate is COC(=O)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
The InChIKey is KJJYUDAIVVWNPD-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)15-14-8-11-10-5-3-2-4-9(10)6-7-12(11)16/h2-8,16H,1H3,(H,15,17)/b14-8+.
What are the key properties of methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate?
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate has a molecular weight of 244.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate is sourced from PubChem (CID 135588910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).