[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate

C12H15N3O5 — CID 175104763

IUPAC[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
SMILESNC(=O)Oc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c13-12(16)20-11-2-1-9(7-10(11)15(17)18)8-14-3-5-19-6-4-14/h1-2,7H,3-6,8H2,(H2,13,16)
InChIKeyNZMJACWUVSWVNJ-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.88
Rot. Bonds4

About [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate

[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate (PubChem CID 175104763) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate.

Molecular Properties

Compound Name[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
PubChem CID175104763
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate
SMILESNC(=O)Oc1ccc(CN2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c13-12(16)20-11-2-1-9(7-10(11)15(17)18)8-14-3-5-19-6-4-14/h1-2,7H,3-6,8H2,(H2,13,16)
InChIKeyNZMJACWUVSWVNJ-UHFFFAOYSA-N
XLogP0.88
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-morpholin-4-yl-2-nitrophenyl) carbamate
CID 175004808
[4-(morpholin-4-ylmethyl)phenyl] carbamate
CID 175493722
1-[4-(morpholin-4-ylmethyl)-2-nitroanilino]propan-2-one
CID 20616566
2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
CID 43319820
(2-nitrophenyl) 2-morpholin-4-ylacetate
CID 164900000
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906663
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2192908
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 26165130
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054

Frequently Asked Questions

What is the IUPAC name of [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate?
The IUPAC name of [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate (CID 175104763) is [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate.
What is the SMILES notation for [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate?
The canonical SMILES for [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate is NC(=O)Oc1ccc(CN2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate?
The InChIKey is NZMJACWUVSWVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c13-12(16)20-11-2-1-9(7-10(11)15(17)18)8-14-3-5-19-6-4-14/h1-2,7H,3-6,8H2,(H2,13,16).
What are the key properties of [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate?
[4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate has a molecular weight of 281.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholin-4-ylmethyl)-2-nitrophenyl] carbamate is sourced from PubChem (CID 175104763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).