2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea

C11H16N4O3 — CID 83113507

IUPAC2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
SMILESCc1c(CNCCNC(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8-9(3-2-4-10(8)15(17)18)7-13-5-6-14-11(12)16/h2-4,13H,5-7H2,1H3,(H3,12,14,16)
InChIKeyAITSLZGICQDVDL-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.66
Rot. Bonds6

About 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea

2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea (PubChem CID 83113507) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
PubChem CID83113507
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
SMILESCc1c(CNCCNC(N)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8-9(3-2-4-10(8)15(17)18)7-13-5-6-14-11(12)16/h2-4,13H,5-7H2,1H3,(H3,12,14,16)
InChIKeyAITSLZGICQDVDL-UHFFFAOYSA-N
XLogP0.66
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
CID 103110735
2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428
3-[(2-methyl-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 115586544
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
2-(2-methoxyethylamino)-N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103109333
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea (CID 83113507) is 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea is Cc1c(CNCCNC(N)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea?
The InChIKey is AITSLZGICQDVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8-9(3-2-4-10(8)15(17)18)7-13-5-6-14-11(12)16/h2-4,13H,5-7H2,1H3,(H3,12,14,16).
What are the key properties of 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea?
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea has a molecular weight of 252.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea is sourced from PubChem (CID 83113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).